2-methyl-3-(thian-3-ylamino)benzenesulfonamide

C12H18N2O2S2 — CID 62870929

IUPAC2-methyl-3-(thian-3-ylamino)benzenesulfonamide
SMILESCc1c(NC2CCCSC2)cccc1S(N)(=O)=O
InChIInChI=1S/C12H18N2O2S2/c1-9-11(14-10-4-3-7-17-8-10)5-2-6-12(9)18(13,15)16/h2,5-6,10,14H,3-4,7-8H2,1H3,(H2,13,15,16)
InChIKeyMRSHVQIWANUZOL-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.95
Rot. Bonds3

About 2-methyl-3-(thian-3-ylamino)benzenesulfonamide

2-methyl-3-(thian-3-ylamino)benzenesulfonamide (PubChem CID 62870929) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-methyl-3-(thian-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-(thian-3-ylamino)benzenesulfonamide
PubChem CID62870929
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-methyl-3-(thian-3-ylamino)benzenesulfonamide
SMILESCc1c(NC2CCCSC2)cccc1S(N)(=O)=O
InChIInChI=1S/C12H18N2O2S2/c1-9-11(14-10-4-3-7-17-8-10)5-2-6-12(9)18(13,15)16/h2,5-6,10,14H,3-4,7-8H2,1H3,(H2,13,15,16)
InChIKeyMRSHVQIWANUZOL-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluoro-2-methylphenyl)thian-3-amine
CID 62871831
4-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 55129972
3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
CID 79948443
2-methyl-3-[(5-methylthiolan-3-yl)amino]benzenesulfonamide
CID 79949483
2-methyl-3-[(3-methylcyclobutyl)amino]benzenesulfonamide
CID 103561715
2-amino-3-(cyclohexylamino)benzenesulfonamide
CID 112674592
3-[(3-methoxycyclobutyl)amino]-2-methylbenzenesulfonamide
CID 106821455
3-[(2,2-dimethylcyclohexyl)amino]-2-methylbenzenesulfonamide
CID 79836934
2-(cyclopentylamino)-N-(2-methyl-3-sulfamoylphenyl)acetamide
CID 60944911
3-(1-cyclopentylethylamino)-2-methylbenzenesulfonamide
CID 62631758
5-amino-N-methyl-2-(thian-3-ylamino)benzenesulfonamide
CID 103287438
(3S)-N-(2-chlorophenyl)thian-3-amine
CID 94885671

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thian-3-ylamino)benzenesulfonamide?
The IUPAC name of 2-methyl-3-(thian-3-ylamino)benzenesulfonamide (CID 62870929) is 2-methyl-3-(thian-3-ylamino)benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-(thian-3-ylamino)benzenesulfonamide?
The canonical SMILES for 2-methyl-3-(thian-3-ylamino)benzenesulfonamide is Cc1c(NC2CCCSC2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-3-(thian-3-ylamino)benzenesulfonamide?
The InChIKey is MRSHVQIWANUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9-11(14-10-4-3-7-17-8-10)5-2-6-12(9)18(13,15)16/h2,5-6,10,14H,3-4,7-8H2,1H3,(H2,13,15,16).
What are the key properties of 2-methyl-3-(thian-3-ylamino)benzenesulfonamide?
2-methyl-3-(thian-3-ylamino)benzenesulfonamide has a molecular weight of 286.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thian-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 62870929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).