4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide

C16H18ClNO3S — CID 7062742

IUPAC4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3S/c1-12(16(19)13-6-4-3-5-7-13)18(2)22(20,21)15-10-8-14(17)9-11-15/h3-12,16,19H,1-2H3/t12-,16+/m0/s1
InChIKeyAGGMPNXXPWUUTI-BLLLJJGKSA-N
MW339.84 g/mol
LogP3.08
Rot. Bonds5

About 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide

4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 7062742) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
PubChem CID7062742
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3S/c1-12(16(19)13-6-4-3-5-7-13)18(2)22(20,21)15-10-8-14(17)9-11-15/h3-12,16,19H,1-2H3/t12-,16+/m0/s1
InChIKeyAGGMPNXXPWUUTI-BLLLJJGKSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 10471593
[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
CID 98398320
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
2-(4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylpropanamide
CID 54856773
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
4-bromo-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61068098
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
N-(3-hydroxy-1-phenylpropyl)-N-methylbenzenesulfonamide
CID 69444505

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide (CID 7062742) is 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is AGGMPNXXPWUUTI-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-12(16(19)13-6-4-3-5-7-13)18(2)22(20,21)15-10-8-14(17)9-11-15/h3-12,16,19H,1-2H3/t12-,16+/m0/s1.
What are the key properties of 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 339.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 7062742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).