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

C26H33BrN4O6S — CID 133175469

IUPAC2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C26H33BrN4O6S/c1-18-9-14-23(31(34)35)15-24(18)30(38(3,36)37)17-25(32)29(16-20-10-12-21(27)13-11-20)19(2)26(33)28-22-7-5-4-6-8-22/h9-15,19,22H,4-8,16-17H2,1-3H3,(H,28,33)
InChIKeyJXPKPPHYHFYINT-UHFFFAOYSA-N
MW609.54 g/mol
LogP4.30
Rot. Bonds10

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

2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175469) has the molecular formula C26H33BrN4O6S and a molecular weight of 609.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175469
Molecular FormulaC26H33BrN4O6S
Molecular Weight609.54 g/mol
Exact Mass608.13
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C26H33BrN4O6S/c1-18-9-14-23(31(34)35)15-24(18)30(38(3,36)37)17-25(32)29(16-20-10-12-21(27)13-11-20)19(2)26(33)28-22-7-5-4-6-8-22/h9-15,19,22H,4-8,16-17H2,1-3H3,(H,28,33)
InChIKeyJXPKPPHYHFYINT-UHFFFAOYSA-N
XLogP4.30
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 54.30
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

2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133199012
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196364
(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125051221
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099538
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 100566903
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629423
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125072110
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198989
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125070703
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 132635448
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568580

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175469) is 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is JXPKPPHYHFYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN4O6S/c1-18-9-14-23(31(34)35)15-24(18)30(38(3,36)37)17-25(32)29(16-20-10-12-21(27)13-11-20)19(2)26(33)28-22-7-5-4-6-8-22/h9-15,19,22H,4-8,16-17H2,1-3H3,(H,28,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 609.54 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).