N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane

C35H41ClN4OS — CID 142111412

About N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane

N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane (PubChem CID 142111412) has the molecular formula C35H41ClN4OS and a molecular weight of 601.26 g/mol. Its IUPAC name is N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane
• PubChem CID: 142111412
• Molecular Formula: C35H41ClN4OS
• Molecular Weight: 601.26 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane
• SMILES: CC.Cn1ccnc1CN(C(=O)C1C(c2ccccc2)C1(C)C)c1ccc2c(c1)C(NSc1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C33H35ClN4OS.C2H6/c1-33(2)30(23-9-5-4-6-10-23)31(33)32(39)38(21-29-35-17-18-37(29)3)25-16-15-22-11-7-14-28(27(22)20-25)36-40-26-13-8-12-24(34)19-26;1-2/h4-6,8-10,12-13,15-20,28,30-31,36H,7,11,14,21H2,1-3H3;1-2H3
• InChIKey: ZQKSYUKVULSOJA-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.26
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane?

The IUPAC name of N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane (CID 142111412) is N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane.

What is the SMILES notation for N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane?

The canonical SMILES for N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane is CC.Cn1ccnc1CN(C(=O)C1C(c2ccccc2)C1(C)C)c1ccc2c(c1)C(NSc1cccc(Cl)c1)CCC2.

What is the InChIKey of N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane?

The InChIKey is ZQKSYUKVULSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4OS.C2H6/c1-33(2)30(23-9-5-4-6-10-23)31(33)32(39)38(21-29-35-17-18-37(29)3)25-16-15-22-11-7-14-28(27(22)20-25)36-40-26-13-8-12-24(34)19-26;1-2/h4-6,8-10,12-13,15-20,28,30-31,36H,7,11,14,21H2,1-3H3;1-2H3.

What are the key properties of N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane?

N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane has a molecular weight of 601.26 g/mol, XLogP of 8.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylcyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 142111412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).