2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

C25H31BrN4O7S — CID 133196364

IUPAC2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C25H31BrN4O7S/c1-17(25(32)27-20-6-4-5-7-20)28(15-18-8-10-19(26)11-9-18)24(31)16-29(38(3,35)36)22-14-21(30(33)34)12-13-23(22)37-2/h8-14,17,20H,4-7,15-16H2,1-3H3,(H,27,32)
InChIKeyBJMWTOXHESUEQU-UHFFFAOYSA-N
MW611.52 g/mol
LogP3.61
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196364) has the molecular formula C25H31BrN4O7S and a molecular weight of 611.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133196364
Molecular FormulaC25H31BrN4O7S
Molecular Weight611.52 g/mol
Exact Mass610.11
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C25H31BrN4O7S/c1-17(25(32)27-20-6-4-5-7-20)28(15-18-8-10-19(26)11-9-18)24(31)16-29(38(3,35)36)22-14-21(30(33)34)12-13-23(22)37-2/h8-14,17,20H,4-7,15-16H2,1-3H3,(H,27,32)
InChIKeyBJMWTOXHESUEQU-UHFFFAOYSA-N
XLogP3.61
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198989
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175469
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100637455
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125104634
N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132629080
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567533
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133264975
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125102169
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146295
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide
CID 100576292
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 132629406
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100557136

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133196364) is 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is BJMWTOXHESUEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O7S/c1-17(25(32)27-20-6-4-5-7-20)28(15-18-8-10-19(26)11-9-18)24(31)16-29(38(3,35)36)22-14-21(30(33)34)12-13-23(22)37-2/h8-14,17,20H,4-7,15-16H2,1-3H3,(H,27,32).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 611.52 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).