N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide

C28H38N6O4S — CID 58500025

About N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (PubChem CID 58500025) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
• PubChem CID: 58500025
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
• SMILES: CCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
• InChI: InChI=1S/C28H38N6O4S/c1-6-34-26(20(2)31-39(35,36)24-10-11-25-21(18-24)12-13-28(3,4)38-25)29-30-27(34)37-23-9-7-8-22(19-23)33-16-14-32(5)15-17-33/h7-11,18-20,31H,6,12-17H2,1-5H3/t20-/m1/s1
• InChIKey: RHEBAOOHOKHHIA-HXUWFJFHSA-N
• XLogP: 3.99
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (CID 58500025) is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide.

What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide is CCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.

What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?

The InChIKey is RHEBAOOHOKHHIA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-6-34-26(20(2)31-39(35,36)24-10-11-25-21(18-24)12-13-28(3,4)38-25)29-30-27(34)37-23-9-7-8-22(19-23)33-16-14-32(5)15-17-33/h7-11,18-20,31H,6,12-17H2,1-5H3/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 554.72 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 58500025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).