N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide

C12H19NO4S — CID 11437252

IUPACN-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO)[C@H](C)CO)cc1
InChIInChI=1S/C12H19NO4S/c1-9-3-5-11(6-4-9)18(16,17)13-12(8-15)10(2)7-14/h3-6,10,12-15H,7-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyRFRGAMMGZBIRSM-PWSUYJOCSA-N
MW273.35 g/mol
LogP0.26
Rot. Bonds6

About N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide

N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11437252) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID11437252
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO)[C@H](C)CO)cc1
InChIInChI=1S/C12H19NO4S/c1-9-3-5-11(6-4-9)18(16,17)13-12(8-15)10(2)7-14/h3-6,10,12-15H,7-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyRFRGAMMGZBIRSM-PWSUYJOCSA-N
XLogP0.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 102085271
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
4-methyl-N-[2-methyl-1-(4-methylphenyl)sulfonylbutyl]benzenesulfonamide
CID 71762025
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide (CID 11437252) is N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CO)[C@H](C)CO)cc1.
What is the InChIKey of N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RFRGAMMGZBIRSM-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9-3-5-11(6-4-9)18(16,17)13-12(8-15)10(2)7-14/h3-6,10,12-15H,7-8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 273.35 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11437252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).