N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate

C44H53Cl2F4N7O7S2 — CID 159581821

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate
SMILESCN1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2F)c2ccc(F)c(Cl)c2)CC1.COC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)CCN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C22H27ClF2N4O3S.C22H26ClF2N3O4S/c1-27-6-8-28(9-7-27)10-11-33(31,32)29(18-4-5-20(24)19(23)13-18)15-17-3-2-16(12-21(17)25)22(30)14-26;1-26-7-9-27(10-8-26)11-12-33(30,31)28(18-5-6-20(24)19(23)14-18)15-17-4-3-16(13-21(17)25)22(29)32-2/h2-5,12-13H,6-11,14-15,26H2,1H3;3-6,13-14H,7-12,15H2,1-2H3
InChIKeyMJCNCDACIOUIGD-UHFFFAOYSA-N
MW1002.98 g/mol
LogP5.33
Rot. Bonds17

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate (PubChem CID 159581821) has the molecular formula C44H53Cl2F4N7O7S2 and a molecular weight of 1002.98 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate
PubChem CID159581821
Molecular FormulaC44H53Cl2F4N7O7S2
Molecular Weight1002.98 g/mol
Exact Mass1001.28
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate
SMILESCN1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2F)c2ccc(F)c(Cl)c2)CC1.COC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)CCN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C22H27ClF2N4O3S.C22H26ClF2N3O4S/c1-27-6-8-28(9-7-27)10-11-33(31,32)29(18-4-5-20(24)19(23)13-18)15-17-3-2-16(12-21(17)25)22(30)14-26;1-26-7-9-27(10-8-26)11-12-33(30,31)28(18-5-6-20(24)19(23)14-18)15-17-4-3-16(13-21(17)25)22(29)32-2/h2-5,12-13H,6-11,14-15,26H2,1H3;3-6,13-14H,7-12,15H2,1-2H3
InChIKeyMJCNCDACIOUIGD-UHFFFAOYSA-N
XLogP5.33
TPSA157.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.98
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate with MolForge

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Related Compounds

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-3-morpholin-4-yl-N-phenylpropane-1-sulfonamide;methyl 3-fluoro-4-[[N-(3-morpholin-4-ylpropylsulfonyl)anilino]methyl]benzoate
CID 158227088
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
CID 126545884
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
tert-butyl 4-[[4-[ethylsulfonyl-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 126507035

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate (CID 159581821) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate is CN1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2F)c2ccc(F)c(Cl)c2)CC1.COC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)CCN2CCN(C)CC2)c(F)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate?
The InChIKey is MJCNCDACIOUIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N4O3S.C22H26ClF2N3O4S/c1-27-6-8-28(9-7-27)10-11-33(31,32)29(18-4-5-20(24)19(23)13-18)15-17-3-2-16(12-21(17)25)22(30)14-26;1-26-7-9-27(10-8-26)11-12-33(30,31)28(18-5-6-20(24)19(23)14-18)15-17-4-3-16(13-21(17)25)22(29)32-2/h2-5,12-13H,6-11,14-15,26H2,1H3;3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate has a molecular weight of 1002.98 g/mol, XLogP of 5.33, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 159581821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).