3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C24H31Cl2N5O3S — CID 58499905

About 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499905) has the molecular formula C24H31Cl2N5O3S and a molecular weight of 540.52 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 58499905
• Molecular Formula: C24H31Cl2N5O3S
• Molecular Weight: 540.52 g/mol
• Exact Mass: 539.15
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
• SMILES: CCn1c(Oc2cccc(N(C(C)C)C(C)C)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H31Cl2N5O3S/c1-7-30-23(17(6)29-35(32,33)20-11-12-21(25)22(26)14-20)27-28-24(30)34-19-10-8-9-18(13-19)31(15(2)3)16(4)5/h8-17,29H,7H2,1-6H3/t17-/m1/s1
• InChIKey: HXYBSSYAYBMUSM-QGZVFWFLSA-N
• XLogP: 6.06
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499905) is 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2cccc(N(C(C)C)C(C)C)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The InChIKey is HXYBSSYAYBMUSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31Cl2N5O3S/c1-7-30-23(17(6)29-35(32,33)20-11-12-21(25)22(26)14-20)27-28-24(30)34-19-10-8-9-18(13-19)31(15(2)3)16(4)5/h8-17,29H,7H2,1-6H3/t17-/m1/s1.

What are the key properties of 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 540.52 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).