4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

C23H31N3O4S — CID 6723804

IUPAC4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)18-9-11-20(12-10-18)31(29,30)24-21(17-27)22(28)26-15-13-25(14-16-26)19-7-5-4-6-8-19/h4-12,21,24,27H,13-17H2,1-3H3/t21-/m0/s1
InChIKeyGURLNBVGBGFXFM-NRFANRHFSA-N
MW445.59 g/mol
LogP1.97
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 6723804) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID6723804
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)18-9-11-20(12-10-18)31(29,30)24-21(17-27)22(28)26-15-13-25(14-16-26)19-7-5-4-6-8-19/h4-12,21,24,27H,13-17H2,1-3H3/t21-/m0/s1
InChIKeyGURLNBVGBGFXFM-NRFANRHFSA-N
XLogP1.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
CID 67141128
4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide
CID 6667469
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
4-tert-butyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 110351459
4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 94862892
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (CID 6723804) is 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is GURLNBVGBGFXFM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,3)18-9-11-20(12-10-18)31(29,30)24-21(17-27)22(28)26-15-13-25(14-16-26)19-7-5-4-6-8-19/h4-12,21,24,27H,13-17H2,1-3H3/t21-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 6723804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).