N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide

C13H21NO3S — CID 97070553

IUPACN-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCO)C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-10(2)13(8-9-15)14-18(16,17)12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyPWEVTAGWQWJZLA-CYBMUJFWSA-N
MW271.38 g/mol
LogP1.68
Rot. Bonds6

About N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide

N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 97070553) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
PubChem CID97070553
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCO)C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-10(2)13(8-9-15)14-18(16,17)12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyPWEVTAGWQWJZLA-CYBMUJFWSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide
CID 162170045
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11437252
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 106348559
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 102467572
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide (CID 97070553) is N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CCO)C(C)C)cc1.
What is the InChIKey of N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is PWEVTAGWQWJZLA-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(2)13(8-9-15)14-18(16,17)12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide?
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 97070553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).