N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C75H72Cl3F3N18O9S3 — CID 159914297

IUPACN-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)NC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(N)=O)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C26H26ClFN6O3S.C25H24ClFN6O3S.C24H22ClFN6O3S/c1-33(2)23(35)14-38-17-7-9-21(19(12-17)26(37)32-22-10-6-16(27)13-30-22)31-25(36)18-8-5-15(11-20(18)28)24(29)34(3)4;1-29-22(34)13-37-16-6-8-20(18(11-16)25(36)32-21-9-5-15(26)12-30-21)31-24(35)17-7-4-14(10-19(17)27)23(28)33(2)3;1-32(2)22(28)13-3-6-16(18(26)9-13)23(34)30-19-7-5-15(36-12-20(27)33)10-17(19)24(35)31-21-8-4-14(25)11-29-21/h5-13,29H,14H2,1-4H3,(H,31,36)(H,30,32,37);4-12,28H,13H2,1-3H3,(H,29,34)(H,31,35)(H,30,32,36);3-11,28H,12H2,1-2H3,(H2,27,33)(H,30,34)(H,29,31,35)/b29-24-;28-23-;28-22-
InChIKeyNXORWCKWLPNQPM-WYYZBOHYSA-N
MW1629.07 g/mol
LogP12.39
Rot. Bonds24

About N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 159914297) has the molecular formula C75H72Cl3F3N18O9S3 and a molecular weight of 1629.07 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID159914297
Molecular FormulaC75H72Cl3F3N18O9S3
Molecular Weight1629.07 g/mol
Exact Mass1626.39
IUPAC NameN-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)NC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(N)=O)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C26H26ClFN6O3S.C25H24ClFN6O3S.C24H22ClFN6O3S/c1-33(2)23(35)14-38-17-7-9-21(19(12-17)26(37)32-22-10-6-16(27)13-30-22)31-25(36)18-8-5-15(11-20(18)28)24(29)34(3)4;1-29-22(34)13-37-16-6-8-20(18(11-16)25(36)32-21-9-5-15(26)12-30-21)31-24(35)17-7-4-14(10-19(17)27)23(28)33(2)3;1-32(2)22(28)13-3-6-16(18(26)9-13)23(34)30-19-7-5-15(36-12-20(27)33)10-17(19)24(35)31-21-8-4-14(25)11-29-21/h5-13,29H,14H2,1-4H3,(H,31,36)(H,30,32,37);4-12,28H,13H2,1-3H3,(H,29,34)(H,31,35)(H,30,32,36);3-11,28H,12H2,1-2H3,(H2,27,33)(H,30,34)(H,29,31,35)/b29-24-;28-23-;28-22-
InChIKeyNXORWCKWLPNQPM-WYYZBOHYSA-N
XLogP12.39
TPSA387.04 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001629.07
LogP ≤ 512.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide with MolForge

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfanylbenzamide
CID 44565740
N-(5-chloropyridin-2-yl)-2-(4-(imino(thiomorpholino)methyl)benzamido)benzamide
CID 9826433
N-(5-Chloro-pyridin-2-yl)-2-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-5-(4-dimethylcarbamoyl-phenylsulfanyl)-benzamide
CID 44419048
N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-5-phenylsulfanyl-benzamide
CID 44419103
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(methylsulfonyl)benzamide
CID 44565741
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(ethylthio)benzamide
CID 44565746
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)-2-fluorobenzamide
CID 9806997
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 9871184
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)-2-fluorobenzamide
CID 9937369
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 11226714
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 11272712
N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 11341530

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 159914297) is N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)NC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(N)=O)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is NXORWCKWLPNQPM-WYYZBOHYSA-N. The full InChI is InChI=1S/C26H26ClFN6O3S.C25H24ClFN6O3S.C24H22ClFN6O3S/c1-33(2)23(35)14-38-17-7-9-21(19(12-17)26(37)32-22-10-6-16(27)13-30-22)31-25(36)18-8-5-15(11-20(18)28)24(29)34(3)4;1-29-22(34)13-37-16-6-8-20(18(11-16)25(36)32-21-9-5-15(26)12-30-21)31-24(35)17-7-4-14(10-19(17)27)23(28)33(2)3;1-32(2)22(28)13-3-6-16(18(26)9-13)23(34)30-19-7-5-15(36-12-20(27)33)10-17(19)24(35)31-21-8-4-14(25)11-29-21/h5-13,29H,14H2,1-4H3,(H,31,36)(H,30,32,37);4-12,28H,13H2,1-3H3,(H,29,34)(H,31,35)(H,30,32,36);3-11,28H,12H2,1-2H3,(H2,27,33)(H,30,34)(H,29,31,35)/b29-24-;28-23-;28-22-.
What are the key properties of N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 1629.07 g/mol, XLogP of 12.39, 24 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(dimethylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 159914297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).