2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

C25H31BrN4O6S — CID 133199012

IUPAC2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C25H31BrN4O6S/c1-17-11-12-22(30(33)34)14-23(17)29(37(3,35)36)16-24(31)28(15-19-7-6-8-20(26)13-19)18(2)25(32)27-21-9-4-5-10-21/h6-8,11-14,18,21H,4-5,9-10,15-16H2,1-3H3,(H,27,32)
InChIKeyKUMLMWRFYFYCAF-UHFFFAOYSA-N
MW595.52 g/mol
LogP3.91
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133199012) has the molecular formula C25H31BrN4O6S and a molecular weight of 595.52 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133199012
Molecular FormulaC25H31BrN4O6S
Molecular Weight595.52 g/mol
Exact Mass594.11
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C25H31BrN4O6S/c1-17-11-12-22(30(33)34)14-23(17)29(37(3,35)36)16-24(31)28(15-19-7-6-8-20(26)13-19)18(2)25(32)27-21-9-4-5-10-21/h6-8,11-14,18,21H,4-5,9-10,15-16H2,1-3H3,(H,27,32)
InChIKeyKUMLMWRFYFYCAF-UHFFFAOYSA-N
XLogP3.91
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 53.91
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

(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125051221
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175469
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198989
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646
(2R)-2-[(3-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125103529
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502118
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196364
N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132629080
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628542
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133264975

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133199012) is 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is KUMLMWRFYFYCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O6S/c1-17-11-12-22(30(33)34)14-23(17)29(37(3,35)36)16-24(31)28(15-19-7-6-8-20(26)13-19)18(2)25(32)27-21-9-4-5-10-21/h6-8,11-14,18,21H,4-5,9-10,15-16H2,1-3H3,(H,27,32).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 595.52 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133199012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).