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

C32H33FN4O3S — CID 91282696

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

trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (PubChem CID 91282696) has the molecular formula C32H33FN4O3S and a molecular weight of 572.71 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 91282696
• Molecular Formula: C32H33FN4O3S
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4cccc(F)c4)cc32)cc1
• InChI: InChI=1S/C32H33FN4O3S/c1-21-9-13-26(14-10-21)41(39,40)35-30-8-4-5-22-11-12-25(18-28(22)30)37(20-31-34-15-16-36(31)2)32(38)29-19-27(29)23-6-3-7-24(33)17-23/h3,6-7,9-18,27,29-30,35H,4-5,8,19-20H2,1-2H3/t27-,29+,30+/m1/s1
• InChIKey: LXHQURZUVRNFBK-GGCFSWKVSA-N
• XLogP: 5.56
• 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	572.71
LogP ≤ 5	5.56
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-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (CID 91282696) is trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4cccc(F)c4)cc32)cc1.

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

The InChIKey is LXHQURZUVRNFBK-GGCFSWKVSA-N. The full InChI is InChI=1S/C32H33FN4O3S/c1-21-9-13-26(14-10-21)41(39,40)35-30-8-4-5-22-11-12-25(18-28(22)30)37(20-31-34-15-16-36(31)2)32(38)29-19-27(29)23-6-3-7-24(33)17-23/h3,6-7,9-18,27,29-30,35H,4-5,8,19-20H2,1-2H3/t27-,29+,30+/m1/s1.

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

trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 5.56, 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-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91282696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).