N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

C13H21NO3S — CID 112517569

IUPACN-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCCC(C)N(CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-12(3)14(9-10-15)18(16,17)13-7-5-11(2)6-8-13/h5-8,12,15H,4,9-10H2,1-3H3
InChIKeyKQZSBUNFRNZKOD-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.78
Rot. Bonds6

About N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 112517569) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID112517569
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCCC(C)N(CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-12(3)14(9-10-15)18(16,17)13-7-5-11(2)6-8-13/h5-8,12,15H,4,9-10H2,1-3H3
InChIKeyKQZSBUNFRNZKOD-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674
N-(2-aminoethyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 63764894
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 112516561
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791315
4-acetyl-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 43274837
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 113065645

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 112517569) is N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is CCC(C)N(CCO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is KQZSBUNFRNZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-12(3)14(9-10-15)18(16,17)13-7-5-11(2)6-8-13/h5-8,12,15H,4,9-10H2,1-3H3.
What are the key properties of N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 112517569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).