2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C31H36N4O6S — CID 132634253

IUPAC2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C31H36N4O6S/c1-23-12-9-10-13-25(23)21-33(24(2)31(37)32-26-14-5-3-6-15-26)30(36)22-34(27-16-11-17-28(20-27)35(38)39)42(40,41)29-18-7-4-8-19-29/h4,7-13,16-20,24,26H,3,5-6,14-15,21-22H2,1-2H3,(H,32,37)
InChIKeyPCCJLUCOIVVLSP-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.96
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132634253) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132634253
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C31H36N4O6S/c1-23-12-9-10-13-25(23)21-33(24(2)31(37)32-26-14-5-3-6-15-26)30(36)22-34(27-16-11-17-28(20-27)35(38)39)42(40,41)29-18-7-4-8-19-29/h4,7-13,16-20,24,26H,3,5-6,14-15,21-22H2,1-2H3,(H,32,37)
InChIKeyPCCJLUCOIVVLSP-UHFFFAOYSA-N
XLogP4.96
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555157
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125077260
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061819
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125075322
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062016
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175969
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100556642
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051501
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132624706
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132640759
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637313
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132634253) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is PCCJLUCOIVVLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-23-12-9-10-13-25(23)21-33(24(2)31(37)32-26-14-5-3-6-15-26)30(36)22-34(27-16-11-17-28(20-27)35(38)39)42(40,41)29-18-7-4-8-19-29/h4,7-13,16-20,24,26H,3,5-6,14-15,21-22H2,1-2H3,(H,32,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 592.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132634253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).