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

C31H30F2N4O3S — CID 21358956

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

2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 21358956) has the molecular formula C31H30F2N4O3S and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• PubChem CID: 21358956
• Molecular Formula: C31H30F2N4O3S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C31H30F2N4O3S/c1-36-16-15-34-30(36)19-37(31(38)28-18-26(28)21-5-8-22(32)9-6-21)24-12-7-20-3-2-4-29(27(20)17-24)35-41(39,40)25-13-10-23(33)11-14-25/h5-17,26,28-29,35H,2-4,18-19H2,1H3
• InChIKey: HAOUARDTXNRPJI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 21358956) is 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2.

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

The InChIKey is HAOUARDTXNRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3S/c1-36-16-15-34-30(36)19-37(31(38)28-18-26(28)21-5-8-22(32)9-6-21)24-12-7-20-3-2-4-29(27(20)17-24)35-41(39,40)25-13-10-23(33)11-14-25/h5-17,26,28-29,35H,2-4,18-19H2,1H3.

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

2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 21358956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).