(3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide

C31H28ClFN4O3S — CID 163948635

About (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide

(3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide (PubChem CID 163948635) has the molecular formula C31H28ClFN4O3S and a molecular weight of 591.11 g/mol. Its IUPAC name is (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide
• PubChem CID: 163948635
• Molecular Formula: C31H28ClFN4O3S
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.16
• IUPAC Name: (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)C1=C[C@H]1c1cccc(F)c1)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C31H28ClFN4O3S/c1-36-14-13-34-30(36)19-37(31(38)28-18-26(28)21-6-2-8-23(33)15-21)24-12-11-20-5-3-10-29(27(20)17-24)35-41(39,40)25-9-4-7-22(32)16-25/h2,4,6-9,11-18,26,29,35H,3,5,10,19H2,1H3/t26-,29-/m0/s1
• InChIKey: IHPDXPKTYJQYJK-WNJJXGMVSA-N
• XLogP: 5.83
• 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	591.11
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide (CID 163948635) is (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide.

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

The canonical SMILES for (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide is Cn1ccnc1CN(C(=O)C1=C[C@H]1c1cccc(F)c1)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)CCC2.

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

The InChIKey is IHPDXPKTYJQYJK-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H28ClFN4O3S/c1-36-14-13-34-30(36)19-37(31(38)28-18-26(28)21-6-2-8-23(33)15-21)24-12-11-20-5-3-10-29(27(20)17-24)35-41(39,40)25-9-4-7-22(32)16-25/h2,4,6-9,11-18,26,29,35H,3,5,10,19H2,1H3/t26-,29-/m0/s1.

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

(3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide has a molecular weight of 591.11 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(8S)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropene-1-carboxamide is sourced from PubChem (CID 163948635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).