4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide

C13H16N2O3S — CID 106833347

IUPAC4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2(O)CCC2)ccc1C#N
InChIInChI=1S/C13H16N2O3S/c1-10-7-12(4-3-11(10)8-14)19(17,18)15-9-13(16)5-2-6-13/h3-4,7,15-16H,2,5-6,9H2,1H3
InChIKeyBDFSVJHWEINUDY-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.06
Rot. Bonds4

About 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide

4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide (PubChem CID 106833347) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
PubChem CID106833347
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2(O)CCC2)ccc1C#N
InChIInChI=1S/C13H16N2O3S/c1-10-7-12(4-3-11(10)8-14)19(17,18)15-9-13(16)5-2-6-13/h3-4,7,15-16H,2,5-6,9H2,1H3
InChIKeyBDFSVJHWEINUDY-UHFFFAOYSA-N
XLogP1.06
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-3-methyl-N-[(1-propan-2-ylcyclopropyl)methyl]benzenesulfonamide
CID 106833466
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65113107
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106833452

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide (CID 106833347) is 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC2(O)CCC2)ccc1C#N.
What is the InChIKey of 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide?
The InChIKey is BDFSVJHWEINUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-7-12(4-3-11(10)8-14)19(17,18)15-9-13(16)5-2-6-13/h3-4,7,15-16H,2,5-6,9H2,1H3.
What are the key properties of 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide?
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).