4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide

C12H18ClNO3S — CID 25263461

IUPAC4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
SMILESCC(C)(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO3S/c1-12(2,3)11(8-15)14-18(16,17)10-6-4-9(13)5-7-10/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1
InChIKeyGAVZPZUJCRTQNY-LLVKDONJSA-N
MW291.80 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide

4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide (PubChem CID 25263461) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
PubChem CID25263461
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
SMILESCC(C)(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO3S/c1-12(2,3)11(8-15)14-18(16,17)10-6-4-9(13)5-7-10/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1
InChIKeyGAVZPZUJCRTQNY-LLVKDONJSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide (CID 25263461) is 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide is CC(C)(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The InChIKey is GAVZPZUJCRTQNY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-12(2,3)11(8-15)14-18(16,17)10-6-4-9(13)5-7-10/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 25263461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).