N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide

C31H29ClN4O4S — CID 126034637

IUPACN-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
SMILESCCc1ccc(N(CC(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H29ClN4O4S/c1-3-23-15-17-28(18-16-23)36(41(39,40)29-13-5-4-6-14-29)21-30(37)35-34-22(2)24-9-8-12-27(20-24)33-31(38)25-10-7-11-26(32)19-25/h4-20H,3,21H2,1-2H3,(H,33,38)(H,35,37)/b34-22-
InChIKeyIWPUGOOFSSIFMB-VQNDASPWSA-N
MW589.12 g/mol
LogP5.89
Rot. Bonds10

About N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide

N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide (PubChem CID 126034637) has the molecular formula C31H29ClN4O4S and a molecular weight of 589.12 g/mol. Its IUPAC name is N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
PubChem CID126034637
Molecular FormulaC31H29ClN4O4S
Molecular Weight589.12 g/mol
Exact Mass588.16
IUPAC NameN-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
SMILESCCc1ccc(N(CC(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H29ClN4O4S/c1-3-23-15-17-28(18-16-23)36(41(39,40)29-13-5-4-6-14-29)21-30(37)35-34-22(2)24-9-8-12-27(20-24)33-31(38)25-10-7-11-26(32)19-25/h4-20H,3,21H2,1-2H3,(H,33,38)(H,35,37)/b34-22-
InChIKeyIWPUGOOFSSIFMB-VQNDASPWSA-N
XLogP5.89
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 55.89
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-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 2893050
3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
CID 126147743
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126191451
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
CID 124542764
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126155104
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(3-chlorophenyl)methylideneamino]acetamide
CID 126032877
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]acetamide
CID 6020021
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-methylphenyl)acetamide
CID 1311149
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126034557
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 3996384

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide (CID 126034637) is N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide is CCc1ccc(N(CC(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The InChIKey is IWPUGOOFSSIFMB-VQNDASPWSA-N. The full InChI is InChI=1S/C31H29ClN4O4S/c1-3-23-15-17-28(18-16-23)36(41(39,40)29-13-5-4-6-14-29)21-30(37)35-34-22(2)24-9-8-12-27(20-24)33-31(38)25-10-7-11-26(32)19-25/h4-20H,3,21H2,1-2H3,(H,33,38)(H,35,37)/b34-22-.
What are the key properties of N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide has a molecular weight of 589.12 g/mol, XLogP of 5.89, 10 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-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide is sourced from PubChem (CID 126034637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).