N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

C27H34Cl2N4O6S — CID 132637940

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (PubChem CID 132637940) has the molecular formula C27H34Cl2N4O6S and a molecular weight of 613.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• PubChem CID: 132637940
• Molecular Formula: C27H34Cl2N4O6S
• Molecular Weight: 613.56 g/mol
• Exact Mass: 612.16
• IUPAC Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C27H34Cl2N4O6S/c1-4-24(27(35)30-21-8-6-5-7-9-21)31(16-19-11-12-20(28)14-23(19)29)26(34)17-32(40(3,38)39)25-15-22(33(36)37)13-10-18(25)2/h10-15,21,24H,4-9,16-17H2,1-3H3,(H,30,35)
• InChIKey: YQRFXSPSTBCDLT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (CID 132637940) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The InChIKey is YQRFXSPSTBCDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O6S/c1-4-24(27(35)30-21-8-6-5-7-9-21)31(16-19-11-12-20(28)14-23(19)29)26(34)17-32(40(3,38)39)25-15-22(33(36)37)13-10-18(25)2/h10-15,21,24H,4-9,16-17H2,1-3H3,(H,30,35).

What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide has a molecular weight of 613.56 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132637940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).