4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide

C13H16N2O3S — CID 104600613

IUPAC4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide
SMILESCOC1CC(NS(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C13H16N2O3S/c1-18-12-8-11(9-12)15-19(16,17)13-4-2-10(3-5-13)6-7-14/h2-5,11-12,15H,6,8-9H2,1H3
InChIKeyQBCMQJQULTWLSP-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.21
Rot. Bonds5

About 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide

4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide (PubChem CID 104600613) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide
PubChem CID104600613
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide
SMILESCOC1CC(NS(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C13H16N2O3S/c1-18-12-8-11(9-12)15-19(16,17)13-4-2-10(3-5-13)6-7-14/h2-5,11-12,15H,6,8-9H2,1H3
InChIKeyQBCMQJQULTWLSP-UHFFFAOYSA-N
XLogP1.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 104600641
4-N-(3-methoxycyclobutyl)benzene-1,4-disulfonamide
CID 104600653
2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
CID 104872170
4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 115671934
4-(2-hydroxyethyl)-N-(3-methoxycyclopentyl)benzenesulfonamide
CID 106002176
4-amino-N-(3-methoxycyclobutyl)-3-methylbenzenesulfonamide
CID 114118595
4-(cyanomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922414
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
4-(cyanomethyl)-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 79185566
4-(cyanomethyl)-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103721136
4-cyano-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672192
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide (CID 104600613) is 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide is COC1CC(NS(=O)(=O)c2ccc(CC#N)cc2)C1.
What is the InChIKey of 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide?
The InChIKey is QBCMQJQULTWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-12-8-11(9-12)15-19(16,17)13-4-2-10(3-5-13)6-7-14/h2-5,11-12,15H,6,8-9H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide?
4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide is sourced from PubChem (CID 104600613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).