(3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane

C33H37ClF2N4OS — CID 142111126

About (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane

(3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane (PubChem CID 142111126) has the molecular formula C33H37ClF2N4OS and a molecular weight of 611.20 g/mol. Its IUPAC name is (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane.

Molecular Properties

• Compound Name: (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane
• PubChem CID: 142111126
• Molecular Formula: C33H37ClF2N4OS
• Molecular Weight: 611.20 g/mol
• Exact Mass: 610.23
• IUPAC Name: (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane
• SMILES: CC.C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NSc1cccc(Cl)c1)CCC2)c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H31ClF2N4OS.C2H6/c1-20(22-10-12-27(33)28(34)16-22)15-31(39)38(19-30-35-13-14-37(30)2)24-11-9-21-5-3-8-29(26(21)18-24)36-40-25-7-4-6-23(32)17-25;1-2/h4,6-7,9-14,16-18,20,29,36H,3,5,8,15,19H2,1-2H3;1-2H3/t20-,29?;/m0./s1
• InChIKey: LNARTLWIUXRNFW-WGBWPRDJSA-N
• XLogP: 8.78
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.20
LogP ≤ 5	8.78
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 (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane?

The IUPAC name of (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane (CID 142111126) is (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane.

What is the SMILES notation for (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane?

The canonical SMILES for (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane is CC.C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NSc1cccc(Cl)c1)CCC2)c1ccc(F)c(F)c1.

What is the InChIKey of (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane?

The InChIKey is LNARTLWIUXRNFW-WGBWPRDJSA-N. The full InChI is InChI=1S/C31H31ClF2N4OS.C2H6/c1-20(22-10-12-27(33)28(34)16-22)15-31(39)38(19-30-35-13-14-37(30)2)24-11-9-21-5-3-8-29(26(21)18-24)36-40-25-7-4-6-23(32)17-25;1-2/h4,6-7,9-14,16-18,20,29,36H,3,5,8,15,19H2,1-2H3;1-2H3/t20-,29?;/m0./s1.

What are the key properties of (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane?

(3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane has a molecular weight of 611.20 g/mol, XLogP of 8.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[8-[(3-chlorophenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide;ethane is sourced from PubChem (CID 142111126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).