5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide

C16H18ClNO3S — CID 56765296

IUPAC5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C16H18ClNO3S/c1-12-7-8-14(17)10-16(12)22(20,21)18-11-15(19)9-13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11H2,1H3
InChIKeyBQICOUACWOQWRD-UHFFFAOYSA-N
MW339.84 g/mol
LogP2.53
Rot. Bonds6

About 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide

5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide (PubChem CID 56765296) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide
PubChem CID56765296
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C16H18ClNO3S/c1-12-7-8-14(17)10-16(12)22(20,21)18-11-15(19)9-13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11H2,1H3
InChIKeyBQICOUACWOQWRD-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 53240243
4-chloro-N-[2-[3-(3-hydroxypropyl)phenyl]ethyl]benzenesulfonamide
CID 54757965
3-chloro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2-methylbenzenesulfonamide
CID 56765483
3,5-dichloro-N-((trans-2-(1-hydroxy-3-phenylpropyl)cyclopentyl)methyl)benzenesulfonamide
CID 44408985
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 45479954
5-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 45479962
3-chloro-2-fluoro-N-[(1R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 46902198
3-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 53240237
1-(4-chlorophenyl)-N-(2-cyclohexyl-2-hydroxyethyl)methanesulfonamide
CID 56764329
5-chloro-N-(3-hydroxycyclohexyl)-2-methylbenzenesulfonamide
CID 71786251
3-chloro-4-fluoro-N-(3-hydroxy-3-phenylpropyl)benzenesulfonamide
CID 71782280
N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
CID 21078651

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide (CID 56765296) is 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCC(O)Cc1ccccc1.
What is the InChIKey of 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is BQICOUACWOQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-12-7-8-14(17)10-16(12)22(20,21)18-11-15(19)9-13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11H2,1H3.
What are the key properties of 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide?
5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide has a molecular weight of 339.84 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 56765296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).