N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide

C29H32F3N3O4S — CID 87458633

About N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide

N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 87458633) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 87458633
• Molecular Formula: C29H32F3N3O4S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
• SMILES: CC(C)(CCn1ccc2cc([C@@H](O)C(F)(F)F)ccc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H32F3N3O4S/c1-28(2,14-16-35-15-13-20-17-22(11-12-25(20)35)27(37)29(30,31)32)33-19-26(36)21-7-6-8-23(18-21)34-40(38,39)24-9-4-3-5-10-24/h3-13,15,17-18,26-27,33-34,36-37H,14,16,19H2,1-2H3/t26?,27-/m1/s1
• InChIKey: PKSMSKWISGWUSB-SSYAZFEXSA-N
• XLogP: 5.53
• TPSA: 103.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (CID 87458633) is N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is CC(C)(CCn1ccc2cc([C@@H](O)C(F)(F)F)ccc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is PKSMSKWISGWUSB-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-28(2,14-16-35-15-13-20-17-22(11-12-25(20)35)27(37)29(30,31)32)33-19-26(36)21-7-6-8-23(18-21)34-40(38,39)24-9-4-3-5-10-24/h3-13,15,17-18,26-27,33-34,36-37H,14,16,19H2,1-2H3/t26?,27-/m1/s1.

What are the key properties of N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?

N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 575.65 g/mol, XLogP of 5.53, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-hydroxy-2-[[2-methyl-4-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 87458633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).