2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide

C31H29N5O3S2 — CID 25042201

About 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 25042201) has the molecular formula C31H29N5O3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
• PubChem CID: 25042201
• Molecular Formula: C31H29N5O3S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.17
• IUPAC Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
• InChI: InChI=1S/C31H29N5O3S2/c1-2-28(30(37)34-25-12-14-26(15-13-25)41(38,39)36-29-10-6-7-17-33-29)40-31-24(20-32)19-23-18-22(11-16-27(23)35-31)21-8-4-3-5-9-21/h3-10,12-15,17,19,22,28H,2,11,16,18H2,1H3,(H,33,36)(H,34,37)
• InChIKey: RBPDGUMHGGLTEE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide (CID 25042201) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide.

What is the SMILES notation for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.

What is the InChIKey of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

The InChIKey is RBPDGUMHGGLTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S2/c1-2-28(30(37)34-25-12-14-26(15-13-25)41(38,39)36-29-10-6-7-17-33-29)40-31-24(20-32)19-23-18-22(11-16-27(23)35-31)21-8-4-3-5-9-21/h3-10,12-15,17,19,22,28H,2,11,16,18H2,1H3,(H,33,36)(H,34,37).

What are the key properties of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 583.74 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 25042201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).