4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide

C13H16N2O2S2 — CID 115671934

IUPAC4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)NC2CCSCC2)cc1
InChIInChI=1S/C13H16N2O2S2/c14-8-5-11-1-3-13(4-2-11)19(16,17)15-12-6-9-18-10-7-12/h1-4,12,15H,5-7,9-10H2
InChIKeyAQAUXGYPOZNBMI-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.93
Rot. Bonds4

About 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide

4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide (PubChem CID 115671934) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
PubChem CID115671934
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)NC2CCSCC2)cc1
InChIInChI=1S/C13H16N2O2S2/c14-8-5-11-1-3-13(4-2-11)19(16,17)15-12-6-9-18-10-7-12/h1-4,12,15H,5-7,9-10H2
InChIKeyAQAUXGYPOZNBMI-UHFFFAOYSA-N
XLogP1.93
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide
CID 106084491
4-(cyanomethyl)-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 104600613
4-(cyanomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922414
4-(cyanomethyl)-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 79195462
2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
CID 93270558
3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084469
4-(bromomethyl)-N-cyclopropylbenzenesulfonamide
CID 65482176
2-[4-(thian-4-yl)phenyl]acetonitrile
CID 84785647
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263
4-hydroxy-N-(thiolan-3-yl)benzenesulfonamide
CID 103063928
4-cyano-N-cyclobutylbenzenesulfonamide
CID 25047960
4-[2-(propylamino)ethyl]-N-(thiolan-3-yl)benzenesulfonamide
CID 106086339

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide (CID 115671934) is 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide is N#CCc1ccc(S(=O)(=O)NC2CCSCC2)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide?
The InChIKey is AQAUXGYPOZNBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c14-8-5-11-1-3-13(4-2-11)19(16,17)15-12-6-9-18-10-7-12/h1-4,12,15H,5-7,9-10H2.
What are the key properties of 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide?
4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide has a molecular weight of 296.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide is sourced from PubChem (CID 115671934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).