N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide

C34H35ClN8O2S — CID 138677036

About N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide

N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide (PubChem CID 138677036) has the molecular formula C34H35ClN8O2S and a molecular weight of 655.23 g/mol. Its IUPAC name is N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide
• PubChem CID: 138677036
• Molecular Formula: C34H35ClN8O2S
• Molecular Weight: 655.23 g/mol
• Exact Mass: 654.23
• IUPAC Name: N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide
• SMILES: CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(NS(=O)(=O)c5ccccc5)c4c3)c3ccccc3)nn2)CC1
• InChI: InChI=1S/C34H35ClN8O2S/c1-34(2,3)42-16-14-26(15-17-42)43-22-30(39-41-43)32(23-10-6-4-7-11-23)38-25-18-28-31(24(20-36)21-37-33(28)29(35)19-25)40-46(44,45)27-12-8-5-9-13-27/h4-13,18-19,21-22,26,32,38H,14-17H2,1-3H3,(H,37,40)
• InChIKey: CQYLYHGECRWLIZ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.23
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide?

The IUPAC name of N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide (CID 138677036) is N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide.

What is the SMILES notation for N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide?

The canonical SMILES for N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide is CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(NS(=O)(=O)c5ccccc5)c4c3)c3ccccc3)nn2)CC1.

What is the InChIKey of N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide?

The InChIKey is CQYLYHGECRWLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN8O2S/c1-34(2,3)42-16-14-26(15-17-42)43-22-30(39-41-43)32(23-10-6-4-7-11-23)38-25-18-28-31(24(20-36)21-37-33(28)29(35)19-25)40-46(44,45)27-12-8-5-9-13-27/h4-13,18-19,21-22,26,32,38H,14-17H2,1-3H3,(H,37,40).

What are the key properties of N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide?

N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide has a molecular weight of 655.23 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 138677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).