N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

C31H29ClN4O4S — CID 126121374

IUPACN-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C31H29ClN4O4S/c1-21-12-15-28(18-22(21)2)36(41(39,40)29-16-13-26(32)14-17-29)20-30(37)35-34-23(3)25-10-7-11-27(19-25)33-31(38)24-8-5-4-6-9-24/h4-19H,20H2,1-3H3,(H,33,38)(H,35,37)/b34-23-
InChIKeyGTCKOKFVKYRUBD-XSVYLIDLSA-N
MW589.12 g/mol
LogP5.94
Rot. Bonds9

About N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 126121374) has the molecular formula C31H29ClN4O4S and a molecular weight of 589.12 g/mol. Its IUPAC name is N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID126121374
Molecular FormulaC31H29ClN4O4S
Molecular Weight589.12 g/mol
Exact Mass588.16
IUPAC NameN-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C31H29ClN4O4S/c1-21-12-15-28(18-22(21)2)36(41(39,40)29-16-13-26(32)14-17-29)20-30(37)35-34-23(3)25-10-7-11-27(19-25)33-31(38)24-8-5-4-6-9-24/h4-19H,20H2,1-3H3,(H,33,38)(H,35,37)/b34-23-
InChIKeyGTCKOKFVKYRUBD-XSVYLIDLSA-N
XLogP5.94
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 55.94
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-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126191451
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6157928
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126155104
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 6017448
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 94837936
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 126139039
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 23792056
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881631

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 126121374) is N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is C/C(=N/NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is GTCKOKFVKYRUBD-XSVYLIDLSA-N. The full InChI is InChI=1S/C31H29ClN4O4S/c1-21-12-15-28(18-22(21)2)36(41(39,40)29-16-13-26(32)14-17-29)20-30(37)35-34-23(3)25-10-7-11-27(19-25)33-31(38)24-8-5-4-6-9-24/h4-19H,20H2,1-3H3,(H,33,38)(H,35,37)/b34-23-.
What are the key properties of N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 589.12 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 126121374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).