N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

C30H27ClN4O4S — CID 126191451

IUPACN-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27ClN4O4S/c1-21-19-25(31)15-18-28(21)35(40(38,39)27-11-7-4-8-12-27)20-29(36)34-33-22(2)23-13-16-26(17-14-23)32-30(37)24-9-5-3-6-10-24/h3-19H,20H2,1-2H3,(H,32,37)(H,34,36)/b33-22-
InChIKeyKFXXOZCLKLTVTA-NVMPUMLXSA-N
MW575.09 g/mol
LogP5.64
Rot. Bonds9

About N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 126191451) has the molecular formula C30H27ClN4O4S and a molecular weight of 575.09 g/mol. Its IUPAC name is N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID126191451
Molecular FormulaC30H27ClN4O4S
Molecular Weight575.09 g/mol
Exact Mass574.14
IUPAC NameN-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27ClN4O4S/c1-21-19-25(31)15-18-28(21)35(40(38,39)27-11-7-4-8-12-27)20-29(36)34-33-22(2)23-13-16-26(17-14-23)32-30(37)24-9-5-3-6-10-24/h3-19H,20H2,1-2H3,(H,32,37)(H,34,36)/b33-22-
InChIKeyKFXXOZCLKLTVTA-NVMPUMLXSA-N
XLogP5.64
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126121374
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetamide
CID 983021
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126155104
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(4-bromophenyl)acetamide
CID 2273343
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]acetamide
CID 28588884
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(4-methoxyphenyl)acetamide
CID 1361538
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881556
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033241
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879946
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 28588896
N-[1-(4-acetamidophenyl)ethylideneamino]-2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetamide
CID 3594656

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 126191451) is N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is C/C(=N/NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is KFXXOZCLKLTVTA-NVMPUMLXSA-N. The full InChI is InChI=1S/C30H27ClN4O4S/c1-21-19-25(31)15-18-28(21)35(40(38,39)27-11-7-4-8-12-27)20-29(36)34-33-22(2)23-13-16-26(17-14-23)32-30(37)24-9-5-3-6-10-24/h3-19H,20H2,1-2H3,(H,32,37)(H,34,36)/b33-22-.
What are the key properties of N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 575.09 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 126191451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).