N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide

C17H21NO3S — CID 6545162

IUPACN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](C)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C17H21NO3S/c1-13-9-11-16(12-10-13)22(20,21)18(3)14(2)17(19)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3/t14-,17-/m0/s1
InChIKeyBCQWVSGYTQLPNS-YOEHRIQHSA-N
MW319.43 g/mol
LogP2.74
Rot. Bonds5

About N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide

N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 6545162) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID6545162
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](C)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C17H21NO3S/c1-13-9-11-16(12-10-13)22(20,21)18(3)14(2)17(19)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3/t14-,17-/m0/s1
InChIKeyBCQWVSGYTQLPNS-YOEHRIQHSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Ethylphenylsulfonyl)-4-phenylazepan-4-ol
CID 25192457
(S)-(-)-N-(1-(Hydroxymethyl)-2-phenylethyl)-4-methylbenzenesulfonamide
CID 688331
N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
2-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4875268
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
CID 44522776
2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4216489
2-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4449541
N-cyclohexyl-4-[[(2S,3S)-3-hydroxy-2,6-dimethylheptoxy]methyl]-N-methylbenzenesulfonamide
CID 76328757
[(2S,3R)-3-hydroxyoctadecan-2-yl]-trimethylazanium;4-methylbenzenesulfonate
CID 76336637
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 21426686
1-(4-Fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-ol
CID 10788272
2-(2-Hydroxyethyl)-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazin-4-ol
CID 118738583

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide (CID 6545162) is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H](C)[C@H](O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is BCQWVSGYTQLPNS-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-9-11-16(12-10-13)22(20,21)18(3)14(2)17(19)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3/t14-,17-/m0/s1.
What are the key properties of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 6545162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).