N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide

C16H19NO3S — CID 21032380

IUPACN-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCC[C@@](O)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-3-16(18,14-7-5-4-6-8-14)17-21(19,20)15-11-9-13(2)10-12-15/h4-12,17-18H,3H2,1-2H3/t16-/m0/s1
InChIKeyZDQWZACSPINMPX-INIZCTEOSA-N
MW305.40 g/mol
LogP2.53
Rot. Bonds5

About N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide

N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 21032380) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID21032380
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameN-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCC[C@@](O)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-3-16(18,14-7-5-4-6-8-14)17-21(19,20)15-11-9-13(2)10-12-15/h4-12,17-18H,3H2,1-2H3/t16-/m0/s1
InChIKeyZDQWZACSPINMPX-INIZCTEOSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
N-[(2S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
CID 11382871
(2S)-2-(benzenesulfonamido)-2-phenylbutanoate
CID 6942302
4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
CID 135011413
N-[[dimethyl(phenyl)silyl]-diphenylmethyl]-4-methylbenzenesulfonamide
CID 102294028
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide
CID 172624828
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102049077
N-(2,3-dimethyl-2-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 10065175

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide (CID 21032380) is N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide is CC[C@@](O)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is ZDQWZACSPINMPX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-16(18,14-7-5-4-6-8-14)17-21(19,20)15-11-9-13(2)10-12-15/h4-12,17-18H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 305.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 21032380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).