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

C31H30F2N4O3S — CID 142111436

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

trans-(1S,2S)-2-(3-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 142111436) has the molecular formula C31H30F2N4O3S and a molecular weight of 576.67 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-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: trans-(1S,2S)-2-(3-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• PubChem CID: 142111436
• Molecular Formula: C31H30F2N4O3S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.20
• IUPAC Name: trans-(1S,2S)-2-(3-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)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C31H30F2N4O3S/c1-36-15-14-34-30(36)19-37(31(38)28-18-26(28)21-5-2-6-23(33)16-21)24-11-8-20-4-3-7-29(27(20)17-24)35-41(39,40)25-12-9-22(32)10-13-25/h2,5-6,8-17,26,28-29,35H,3-4,7,18-19H2,1H3/t26-,28+,29?/m1/s1
• InChIKey: LQJHOFGDKAGRSE-XVQBCLTESA-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 trans-(1S,2S)-2-(3-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 trans-(1S,2S)-2-(3-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 142111436) is trans-(1S,2S)-2-(3-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 trans-(1S,2S)-2-(3-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 trans-(1S,2S)-2-(3-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)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2.

What is the InChIKey of trans-(1S,2S)-2-(3-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 LQJHOFGDKAGRSE-XVQBCLTESA-N. The full InChI is InChI=1S/C31H30F2N4O3S/c1-36-15-14-34-30(36)19-37(31(38)28-18-26(28)21-5-2-6-23(33)16-21)24-11-8-20-4-3-7-29(27(20)17-24)35-41(39,40)25-12-9-22(32)10-13-25/h2,5-6,8-17,26,28-29,35H,3-4,7,18-19H2,1H3/t26-,28+,29?/m1/s1.

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

trans-(1S,2S)-2-(3-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 trans-(1S,2S)-2-(3-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 142111436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).