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

C32H33ClN4O3S — CID 91600972

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

trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (PubChem CID 91600972) has the molecular formula C32H33ClN4O3S and a molecular weight of 589.16 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 91600972
• Molecular Formula: C32H33ClN4O3S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.20
• IUPAC Name: trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccccc4Cl)cc32)c1
• InChI: InChI=1S/C32H33ClN4O3S/c1-21-7-5-9-24(17-21)41(39,40)35-30-12-6-8-22-13-14-23(18-26(22)30)37(20-31-34-15-16-36(31)2)32(38)28-19-27(28)25-10-3-4-11-29(25)33/h3-5,7,9-11,13-18,27-28,30,35H,6,8,12,19-20H2,1-2H3/t27-,28+,30+/m1/s1
• InChIKey: RYOQOEFXFQUVKU-UNRZKBSHSA-N
• XLogP: 6.07
• 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	589.16
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (CID 91600972) is trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is Cc1cccc(S(=O)(=O)N[C@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@@H]4c4ccccc4Cl)cc32)c1.

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

The InChIKey is RYOQOEFXFQUVKU-UNRZKBSHSA-N. The full InChI is InChI=1S/C32H33ClN4O3S/c1-21-7-5-9-24(17-21)41(39,40)35-30-12-6-8-22-13-14-23(18-26(22)30)37(20-31-34-15-16-36(31)2)32(38)28-19-27(28)25-10-3-4-11-29(25)33/h3-5,7,9-11,13-18,27-28,30,35H,6,8,12,19-20H2,1-2H3/t27-,28+,30+/m1/s1.

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

trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 589.16 g/mol, XLogP of 6.07, 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-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91600972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).