N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

C31H30ClFN4O2S — CID 142111543

About N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 142111543) has the molecular formula C31H30ClFN4O2S and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 142111543
• Molecular Formula: C31H30ClFN4O2S
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)C1CC1c1ccccc1)c1ccc2c(c1)C(NS(=O)c1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C31H30ClFN4O2S/c1-36-15-14-34-30(36)19-37(31(38)26-18-24(26)20-6-3-2-4-7-20)22-11-10-21-8-5-9-29(25(21)16-22)35-40(39)23-12-13-28(33)27(32)17-23/h2-4,6-7,10-17,24,26,29,35H,5,8-9,18-19H2,1H3
• InChIKey: SZHUVFXENYLEEU-UHFFFAOYSA-N
• XLogP: 6.24
• 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	577.13
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 142111543) is N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)C1CC1c1ccccc1)c1ccc2c(c1)C(NS(=O)c1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is SZHUVFXENYLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O2S/c1-36-15-14-34-30(36)19-37(31(38)26-18-24(26)20-6-3-2-4-7-20)22-11-10-21-8-5-9-29(25(21)16-22)35-40(39)23-12-13-28(33)27(32)17-23/h2-4,6-7,10-17,24,26,29,35H,5,8-9,18-19H2,1H3.

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

N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 577.13 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(3-chloro-4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 142111543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).