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

C24H22ClFN6O3S — CID 11341530

IUPACN-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(N)=O)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H22ClFN6O3S/c1-32(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/h3-11,28H,12H2,1-2H3,(H2,27,33)(H,30,34)(H,29,31,35)/b28-22-
InChIKeyLBZKKHFELVZWEF-SLMZUGIISA-N
MW529.00 g/mol
LogP3.84
Rot. Bonds8

About N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-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 (PubChem CID 11341530) has the molecular formula C24H22ClFN6O3S and a molecular weight of 529.00 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.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID11341530
Molecular FormulaC24H22ClFN6O3S
Molecular Weight529.00 g/mol
Exact Mass528.11
IUPAC NameN-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(N)=O)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H22ClFN6O3S/c1-32(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/h3-11,28H,12H2,1-2H3,(H2,27,33)(H,30,34)(H,29,31,35)/b28-22-
InChIKeyLBZKKHFELVZWEF-SLMZUGIISA-N
XLogP3.84
TPSA141.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
CID 10114497
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
5-chloro-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-N-(5-ethynylpyridin-2-yl)benzamide
CID 10203976
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-((2-iminoimidazolidin-1-yl)methyl)benzamido)benzamide
CID 44385679
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[(N,N'-dimethylcarbamimidoyl)-methylamino]methyl]benzoyl]amino]benzamide
CID 44385842

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?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 11341530) is N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-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?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [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?
The InChIKey is LBZKKHFELVZWEF-SLMZUGIISA-N. The full InChI is InChI=1S/C24H22ClFN6O3S/c1-32(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/h3-11,28H,12H2,1-2H3,(H2,27,33)(H,30,34)(H,29,31,35)/b28-22-.
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-[4-(2-amino-2-oxoethyl)sulfanyl-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 529.00 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11341530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).