N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C32H35FN4O3S — CID 20588019

About N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 20588019) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
• PubChem CID: 20588019
• Molecular Formula: C32H35FN4O3S
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.24
• IUPAC Name: N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
• SMILES: CC(C(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2)C(C)c1ccccc1
• InChI: InChI=1S/C32H35FN4O3S/c1-22(24-8-5-4-6-9-24)23(2)32(38)37(21-31-34-18-19-36(31)3)27-15-12-25-10-7-11-30(29(25)20-27)35-41(39,40)28-16-13-26(33)14-17-28/h4-6,8-9,12-20,22-23,30,35H,7,10-11,21H2,1-3H3
• InChIKey: RIQMGRCVVXHYFR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

The IUPAC name of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 20588019) is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

What is the SMILES notation for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

The canonical SMILES for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is CC(C(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2)C(C)c1ccccc1.

What is the InChIKey of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

The InChIKey is RIQMGRCVVXHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-22(24-8-5-4-6-9-24)23(2)32(38)37(21-31-34-18-19-36(31)3)27-15-12-25-10-7-11-30(29(25)20-27)35-41(39,40)28-16-13-26(33)14-17-28/h4-6,8-9,12-20,22-23,30,35H,7,10-11,21H2,1-3H3.

What are the key properties of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 574.72 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 20588019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).