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

C31H31FN4O3S — CID 21358989

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

N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 21358989) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 21358989
• Molecular Formula: C31H31FN4O3S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.21
• IUPAC Name: N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)C1CC1c1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C31H31FN4O3S/c1-35-17-16-33-30(35)20-36(31(37)28-19-26(28)21-6-3-2-4-7-21)24-13-10-22-8-5-9-29(27(22)18-24)34-40(38,39)25-14-11-23(32)12-15-25/h2-4,6-7,10-18,26,28-29,34H,5,8-9,19-20H2,1H3
• InChIKey: PZUAAPQLSVLOFE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.25
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]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 21358989) is N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

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

The canonical SMILES for N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)C1CC1c1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2.

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

The InChIKey is PZUAAPQLSVLOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-35-17-16-33-30(35)20-36(31(37)28-19-26(28)21-6-3-2-4-7-21)24-13-10-22-8-5-9-29(27(22)18-24)34-40(38,39)25-14-11-23(32)12-15-25/h2-4,6-7,10-18,26,28-29,34H,5,8-9,19-20H2,1H3.

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

N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.25, 8 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]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 21358989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).