N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide

C24H30N6O5S2 — CID 161235736

About N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide

N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide (PubChem CID 161235736) has the molecular formula C24H30N6O5S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide
• PubChem CID: 161235736
• Molecular Formula: C24H30N6O5S2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(NS(C)(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](C)C3CCOCC3)c2c1
• InChI: InChI=1S/C24H30N6O5S2/c1-14-23(29(3)28-26-14)17-12-19-22(25-13-17)21-18(27-37(5,33)34)6-7-20(36(4,31)32)24(21)30(19)15(2)16-8-10-35-11-9-16/h6-7,12-13,15-16,27H,8-11H2,1-5H3/t15-/m1/s1
• InChIKey: UZIOKZASKJGSMP-OAHLLOKOSA-N
• XLogP: 3.06
• TPSA: 138.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide?

The IUPAC name of N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide (CID 161235736) is N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide.

What is the SMILES notation for N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide?

The canonical SMILES for N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide is Cc1nnn(C)c1-c1cnc2c3c(NS(C)(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](C)C3CCOCC3)c2c1.

What is the InChIKey of N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide?

The InChIKey is UZIOKZASKJGSMP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H30N6O5S2/c1-14-23(29(3)28-26-14)17-12-19-22(25-13-17)21-18(27-37(5,33)34)6-7-20(36(4,31)32)24(21)30(19)15(2)16-8-10-35-11-9-16/h6-7,12-13,15-16,27H,8-11H2,1-5H3/t15-/m1/s1.

What are the key properties of N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide?

N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide has a molecular weight of 546.68 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide is sourced from PubChem (CID 161235736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).