4-[(2-methylthian-3-yl)amino]benzenesulfonamide

C12H18N2O2S2 — CID 79956808

IUPAC4-[(2-methylthian-3-yl)amino]benzenesulfonamide
SMILESCC1SCCCC1Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S2/c1-9-12(3-2-8-17-9)14-10-4-6-11(7-5-10)18(13,15)16/h4-7,9,12,14H,2-3,8H2,1H3,(H2,13,15,16)
InChIKeyQKYFNJIVRJWQFL-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.03
Rot. Bonds3

About 4-[(2-methylthian-3-yl)amino]benzenesulfonamide

4-[(2-methylthian-3-yl)amino]benzenesulfonamide (PubChem CID 79956808) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[(2-methylthian-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-methylthian-3-yl)amino]benzenesulfonamide
PubChem CID79956808
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name4-[(2-methylthian-3-yl)amino]benzenesulfonamide
SMILESCC1SCCCC1Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S2/c1-9-12(3-2-8-17-9)14-10-4-6-11(7-5-10)18(13,15)16/h4-7,9,12,14H,2-3,8H2,1H3,(H2,13,15,16)
InChIKeyQKYFNJIVRJWQFL-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide
CID 79957384
2-methyl-N-(4-methylphenyl)thian-3-amine
CID 79957900
4-[(2-aminocyclohexyl)amino]benzenesulfonamide
CID 61037515
4-[(2-tert-butylcyclohexyl)amino]benzenesulfonamide
CID 43105411
N-(3,4-dimethylphenyl)-2-methylthian-3-amine
CID 79957620
4-[[2-(hydroxymethyl)cyclopentyl]amino]benzenesulfonamide
CID 106362102
N,4-dimethyl-3-[(2-methylthian-3-yl)amino]benzenesulfonamide
CID 79956480
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
CID 79956564
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
CID 79957920
2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine
CID 79956934
2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine
CID 79957578
N-(4-sulfamoylphenyl)thiane-2-carboxamide
CID 80595906

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthian-3-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(2-methylthian-3-yl)amino]benzenesulfonamide (CID 79956808) is 4-[(2-methylthian-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(2-methylthian-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(2-methylthian-3-yl)amino]benzenesulfonamide is CC1SCCCC1Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2-methylthian-3-yl)amino]benzenesulfonamide?
The InChIKey is QKYFNJIVRJWQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9-12(3-2-8-17-9)14-10-4-6-11(7-5-10)18(13,15)16/h4-7,9,12,14H,2-3,8H2,1H3,(H2,13,15,16).
What are the key properties of 4-[(2-methylthian-3-yl)amino]benzenesulfonamide?
4-[(2-methylthian-3-yl)amino]benzenesulfonamide has a molecular weight of 286.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthian-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 79956808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).