4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide

C13H16N2O3S — CID 106997288

IUPAC4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC1CC(O)C1
InChIInChI=1S/C13H16N2O3S/c1-9-4-10(7-14)2-3-13(9)19(17,18)15-8-11-5-12(16)6-11/h2-4,11-12,15-16H,5-6,8H2,1H3
InChIKeyCDJXEQHPLAZWKA-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.92
Rot. Bonds4

About 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide

4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide (PubChem CID 106997288) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
PubChem CID106997288
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC1CC(O)C1
InChIInChI=1S/C13H16N2O3S/c1-9-4-10(7-14)2-3-13(9)19(17,18)15-8-11-5-12(16)6-11/h2-4,11-12,15-16H,5-6,8H2,1H3
InChIKeyCDJXEQHPLAZWKA-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 80704097
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403
4-cyano-2-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 106999010
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
N-(3-aminocyclobutyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998868
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
CID 104952984
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563212
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide (CID 106997288) is 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCC1CC(O)C1.
What is the InChIKey of 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is CDJXEQHPLAZWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-4-10(7-14)2-3-13(9)19(17,18)15-8-11-5-12(16)6-11/h2-4,11-12,15-16H,5-6,8H2,1H3.
What are the key properties of 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide?
4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106997288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).