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

C12H18N2O2S2 — CID 55129972

IUPAC4-methyl-3-(thian-3-ylamino)benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1CCCSC1
InChIInChI=1S/C12H18N2O2S2/c1-9-4-5-11(18(13,15)16)7-12(9)14-10-3-2-6-17-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H2,13,15,16)
InChIKeyDPTJASFTWZOAFP-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.95
Rot. Bonds3

About 4-methyl-3-(thian-3-ylamino)benzenesulfonamide

4-methyl-3-(thian-3-ylamino)benzenesulfonamide (PubChem CID 55129972) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-methyl-3-(thian-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-(thian-3-ylamino)benzenesulfonamide
PubChem CID55129972
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name4-methyl-3-(thian-3-ylamino)benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1CCCSC1
InChIInChI=1S/C12H18N2O2S2/c1-9-4-5-11(18(13,15)16)7-12(9)14-10-3-2-6-17-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H2,13,15,16)
InChIKeyDPTJASFTWZOAFP-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,4-dimethyl-3-(thian-3-ylamino)benzenesulfonamide
CID 62873281
2-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 62870929
3-[(3-methoxycyclohexyl)amino]-4-methylbenzenesulfonamide
CID 106871906
4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
CID 54981628
3-[(3,5-dimethylcyclohexyl)amino]-4-methylbenzenesulfonamide
CID 64753179
4-methyl-3-(thian-3-ylamino)benzonitrile
CID 62872013
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540
4-(2-methyl-5-sulfamoylanilino)piperidine-1-carboxamide
CID 43790791
N,4-dimethyl-3-(thian-4-ylamino)benzenesulfonamide
CID 43752109
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
5-amino-N-methyl-2-(thian-3-ylamino)benzenesulfonamide
CID 103287438

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(thian-3-ylamino)benzenesulfonamide?
The IUPAC name of 4-methyl-3-(thian-3-ylamino)benzenesulfonamide (CID 55129972) is 4-methyl-3-(thian-3-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-(thian-3-ylamino)benzenesulfonamide?
The canonical SMILES for 4-methyl-3-(thian-3-ylamino)benzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NC1CCCSC1.
What is the InChIKey of 4-methyl-3-(thian-3-ylamino)benzenesulfonamide?
The InChIKey is DPTJASFTWZOAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9-4-5-11(18(13,15)16)7-12(9)14-10-3-2-6-17-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H2,13,15,16).
What are the key properties of 4-methyl-3-(thian-3-ylamino)benzenesulfonamide?
4-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 4-methyl-3-(thian-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 55129972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).