(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide

C27H35ClN4O6S — CID 100553478

About (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100553478) has the molecular formula C27H35ClN4O6S and a molecular weight of 579.12 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100553478
• Molecular Formula: C27H35ClN4O6S
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.20
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C27H35ClN4O6S/c1-4-24(27(34)29-21-11-6-5-7-12-21)30(17-20-10-8-9-13-23(20)28)26(33)18-31(39(3,37)38)25-16-22(32(35)36)15-14-19(25)2/h8-10,13-16,21,24H,4-7,11-12,17-18H2,1-3H3,(H,29,34)/t24-/m0/s1
• InChIKey: FKEQYSNZOGOHLZ-DEOSSOPVSA-N
• XLogP: 4.58
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	4.58
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 (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100553478) is (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

The InChIKey is FKEQYSNZOGOHLZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35ClN4O6S/c1-4-24(27(34)29-21-11-6-5-7-12-21)30(17-20-10-8-9-13-23(20)28)26(33)18-31(39(3,37)38)25-16-22(32(35)36)15-14-19(25)2/h8-10,13-16,21,24H,4-7,11-12,17-18H2,1-3H3,(H,29,34)/t24-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide?

(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 579.12 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100553478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).