2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide

C26H33ClN4O6S — CID 132629423

IUPAC2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H33ClN4O6S/c1-4-23(26(33)28-21-7-5-6-8-21)29(16-19-10-12-20(27)13-11-19)25(32)17-30(38(3,36)37)24-15-22(31(34)35)14-9-18(24)2/h9-15,21,23H,4-8,16-17H2,1-3H3,(H,28,33)
InChIKeyPZILFFYMKWYYPU-UHFFFAOYSA-N
MW565.09 g/mol
LogP4.19
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132629423) has the molecular formula C26H33ClN4O6S and a molecular weight of 565.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132629423
Molecular FormulaC26H33ClN4O6S
Molecular Weight565.09 g/mol
Exact Mass564.18
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H33ClN4O6S/c1-4-23(26(33)28-21-7-5-6-8-21)29(16-19-10-12-20(27)13-11-19)25(32)17-30(38(3,36)37)24-15-22(31(34)35)14-9-18(24)2/h9-15,21,23H,4-8,16-17H2,1-3H3,(H,28,33)
InChIKeyPZILFFYMKWYYPU-UHFFFAOYSA-N
XLogP4.19
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.09
LogP ≤ 54.19
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

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 132635448
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 100566903
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 132637940
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100575033
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100553478
2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622151
(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-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175469
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100545180
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633490
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125097374
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100531333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132629423) is 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is PZILFFYMKWYYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O6S/c1-4-23(26(33)28-21-7-5-6-8-21)29(16-19-10-12-20(27)13-11-19)25(32)17-30(38(3,36)37)24-15-22(31(34)35)14-9-18(24)2/h9-15,21,23H,4-8,16-17H2,1-3H3,(H,28,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 565.09 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132629423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).