N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide

C17H21NO3S — CID 26599279

IUPACN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(17(2,3)19)14-7-5-4-6-8-14/h4-12,16,18-19H,1-3H3/t16-/m0/s1
InChIKeyZTVQXNICBNVQJO-INIZCTEOSA-N
MW319.43 g/mol
LogP2.79
Rot. Bonds5

About N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide

N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 26599279) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID26599279
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(17(2,3)19)14-7-5-4-6-8-14/h4-12,16,18-19H,1-3H3/t16-/m0/s1
InChIKeyZTVQXNICBNVQJO-INIZCTEOSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 71614799
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
4-methyl-N-(2,3,3-trifluoro-1-phenylprop-2-enyl)benzenesulfonamide
CID 102415816
dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
CID 138976216
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
CID 15880370
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide (CID 26599279) is N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)C(C)(C)O)cc1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is ZTVQXNICBNVQJO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(17(2,3)19)14-7-5-4-6-8-14/h4-12,16,18-19H,1-3H3/t16-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 26599279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).