N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide

C12H19NO3S2 — CID 95984417

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO3S2/c1-12(14,8-9-17-2)10-13-18(15,16)11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyKWRBOMNPVOLGQP-LBPRGKRZSA-N
MW289.42 g/mol
LogP1.47
Rot. Bonds7

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide (PubChem CID 95984417) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
PubChem CID95984417
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO3S2/c1-12(14,8-9-17-2)10-13-18(15,16)11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyKWRBOMNPVOLGQP-LBPRGKRZSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335
N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
CID 95984419
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2,4,5-trimethylbenzenesulfonamide
CID 95984441
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
N-(2-amino-2-methylpropyl)benzenesulfonamide;hydrochloride
CID 90081725
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 90523077
N-(2-cyclopropyl-2-hydroxypropyl)benzenesulfonamide
CID 90499346
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692
N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 103835403
N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365229

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide (CID 95984417) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide is CSCC[C@](C)(O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide?
The InChIKey is KWRBOMNPVOLGQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-12(14,8-9-17-2)10-13-18(15,16)11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide is sourced from PubChem (CID 95984417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).