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

C31H30Cl2N4O2S — CID 142111619

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

trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 142111619) has the molecular formula C31H30Cl2N4O2S and a molecular weight of 593.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• PubChem CID: 142111619
• Molecular Formula: C31H30Cl2N4O2S
• Molecular Weight: 593.58 g/mol
• Exact Mass: 592.15
• IUPAC Name: trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-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]1c1ccccc1Cl)c1ccc2c(c1)C(NS(=O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C31H30Cl2N4O2S/c1-36-15-14-34-30(36)19-37(31(38)27-18-26(27)24-9-2-3-10-28(24)33)22-13-12-20-6-4-11-29(25(20)17-22)35-40(39)23-8-5-7-21(32)16-23/h2-3,5,7-10,12-17,26-27,29,35H,4,6,11,18-19H2,1H3/t26-,27+,29?,40?/m1/s1
• InChIKey: GYUIKCXUAMUJBD-XUOMNAGJSA-N
• XLogP: 6.75
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 142111619) is trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-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-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-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]1c1ccccc1Cl)c1ccc2c(c1)C(NS(=O)c1cccc(Cl)c1)CCC2.

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

The InChIKey is GYUIKCXUAMUJBD-XUOMNAGJSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2S/c1-36-15-14-34-30(36)19-37(31(38)27-18-26(27)24-9-2-3-10-28(24)33)22-13-12-20-6-4-11-29(25(20)17-22)35-40(39)23-8-5-7-21(32)16-23/h2-3,5,7-10,12-17,26-27,29,35H,4,6,11,18-19H2,1H3/t26-,27+,29?,40?/m1/s1.

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

trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(2-chlorophenyl)-N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142111619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).