3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide

C14H22N2O2S2 — CID 79948443

IUPAC3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
SMILESCc1c(NC2CSCCC2(C)C)cccc1S(N)(=O)=O
InChIInChI=1S/C14H22N2O2S2/c1-10-11(5-4-6-12(10)20(15,17)18)16-13-9-19-8-7-14(13,2)3/h4-6,13,16H,7-9H2,1-3H3,(H2,15,17,18)
InChIKeyQLUQBCDNJHQYSH-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.59
Rot. Bonds3

About 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide

3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide (PubChem CID 79948443) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
PubChem CID79948443
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
SMILESCc1c(NC2CSCCC2(C)C)cccc1S(N)(=O)=O
InChIInChI=1S/C14H22N2O2S2/c1-10-11(5-4-6-12(10)20(15,17)18)16-13-9-19-8-7-14(13,2)3/h4-6,13,16H,7-9H2,1-3H3,(H2,15,17,18)
InChIKeyQLUQBCDNJHQYSH-UHFFFAOYSA-N
XLogP2.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide?
The IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide (CID 79948443) is 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide is Cc1c(NC2CSCCC2(C)C)cccc1S(N)(=O)=O.
What is the InChIKey of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide?
The InChIKey is QLUQBCDNJHQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-10-11(5-4-6-12(10)20(15,17)18)16-13-9-19-8-7-14(13,2)3/h4-6,13,16H,7-9H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide?
3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide has a molecular weight of 314.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).