5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide

C12H16N2O5S — CID 107848116

IUPAC5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H16N2O5S/c1-9-2-3-10(5-13)4-11(9)20(18,19)14-12(6-15,7-16)8-17/h2-4,14-17H,6-8H2,1H3
InChIKeyHRKBOPWKRDFXBY-UHFFFAOYSA-N
MW300.34 g/mol
LogP-1.14
Rot. Bonds6

About 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide

5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 107848116) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
PubChem CID107848116
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H16N2O5S/c1-9-2-3-10(5-13)4-11(9)20(18,19)14-12(6-15,7-16)8-17/h2-4,14-17H,6-8H2,1H3
InChIKeyHRKBOPWKRDFXBY-UHFFFAOYSA-N
XLogP-1.14
TPSA130.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
5-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 115902839
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile
CID 138630803
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
CID 114383953
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide (CID 107848116) is 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NC(CO)(CO)CO.
What is the InChIKey of 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is HRKBOPWKRDFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-2-3-10(5-13)4-11(9)20(18,19)14-12(6-15,7-16)8-17/h2-4,14-17H,6-8H2,1H3.
What are the key properties of 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of -1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107848116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).