cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

C31H32N4O3S — CID 59094152

About cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 59094152) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 59094152
• Molecular Formula: C31H32N4O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.22
• IUPAC Name: cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccccc1)CCC2
• InChI: InChI=1S/C31H32N4O3S/c1-34-18-17-32-30(34)21-35(31(36)28-20-26(28)22-9-4-2-5-10-22)24-16-15-23-11-8-14-29(27(23)19-24)33-39(37,38)25-12-6-3-7-13-25/h2-7,9-10,12-13,15-19,26,28-29,33H,8,11,14,20-21H2,1H3/t26-,28-,29+/m0/s1
• InChIKey: PYMUKKYCOHREKN-PIZZNKLWSA-N
• XLogP: 5.11
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 59094152) is cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccccc1)CCC2.

What is the InChIKey of cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is PYMUKKYCOHREKN-PIZZNKLWSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-34-18-17-32-30(34)21-35(31(36)28-20-26(28)22-9-4-2-5-10-22)24-16-15-23-11-8-14-29(27(23)19-24)33-39(37,38)25-12-6-3-7-13-25/h2-7,9-10,12-13,15-19,26,28-29,33H,8,11,14,20-21H2,1H3/t26-,28-,29+/m0/s1.

What are the key properties of cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59094152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).