2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

C24H29ClN4O6S — CID 132624706

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H29ClN4O6S/c1-17(24(31)26-19-9-4-5-10-19)27(15-18-8-3-6-13-22(18)25)23(30)16-28(36(2,34)35)20-11-7-12-21(14-20)29(32)33/h3,6-8,11-14,17,19H,4-5,9-10,15-16H2,1-2H3,(H,26,31)
InChIKeyRFLAWLPMPMLHLR-UHFFFAOYSA-N
MW537.04 g/mol
LogP3.49
Rot. Bonds10

About 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132624706) has the molecular formula C24H29ClN4O6S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132624706
Molecular FormulaC24H29ClN4O6S
Molecular Weight537.04 g/mol
Exact Mass536.15
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H29ClN4O6S/c1-17(24(31)26-19-9-4-5-10-19)27(15-18-8-3-6-13-22(18)25)23(30)16-28(36(2,34)35)20-11-7-12-21(14-20)29(32)33/h3,6-8,11-14,17,19H,4-5,9-10,15-16H2,1-2H3,(H,26,31)
InChIKeyRFLAWLPMPMLHLR-UHFFFAOYSA-N
XLogP3.49
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 53.49
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)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100503984
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100556642
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059845
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061060
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133212447
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125059303
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634253
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 132632906
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555157
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132620119
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133248677
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100652785

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 132624706) is 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is RFLAWLPMPMLHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6S/c1-17(24(31)26-19-9-4-5-10-19)27(15-18-8-3-6-13-22(18)25)23(30)16-28(36(2,34)35)20-11-7-12-21(14-20)29(32)33/h3,6-8,11-14,17,19H,4-5,9-10,15-16H2,1-2H3,(H,26,31).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 537.04 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132624706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).