2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide

C26H33ClN4O7S — CID 133264975

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C26H33ClN4O7S/c1-18(26(33)28-21-10-5-4-6-11-21)29(16-19-8-7-9-20(27)14-19)25(32)17-30(39(3,36)37)23-15-22(31(34)35)12-13-24(23)38-2/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,28,33)
InChIKeyTZMPTVBUECBSNQ-UHFFFAOYSA-N
MW581.09 g/mol
LogP3.89
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133264975) has the molecular formula C26H33ClN4O7S and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133264975
Molecular FormulaC26H33ClN4O7S
Molecular Weight581.09 g/mol
Exact Mass580.18
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C26H33ClN4O7S/c1-18(26(33)28-21-10-5-4-6-11-21)29(16-19-8-7-9-20(27)14-19)25(32)17-30(39(3,36)37)23-15-22(31(34)35)12-13-24(23)38-2/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,28,33)
InChIKeyTZMPTVBUECBSNQ-UHFFFAOYSA-N
XLogP3.89
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.09
LogP ≤ 53.89
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

N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132629080
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198989
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261710
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196364
N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132628640
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100557136
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627255
(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125051221
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
(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-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133264975) is 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is TZMPTVBUECBSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O7S/c1-18(26(33)28-21-10-5-4-6-11-21)29(16-19-8-7-9-20(27)14-19)25(32)17-30(39(3,36)37)23-15-22(31(34)35)12-13-24(23)38-2/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,28,33).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 581.09 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133264975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).