3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide

C13H19BrN2O2S2 — CID 79948013

IUPAC3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide
SMILESCC1(C)CCSCC1Nc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C13H19BrN2O2S2/c1-13(2)5-6-19-8-12(13)16-11-4-3-9(7-10(11)14)20(15,17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,17,18)
InChIKeyZAFNEECIQQOOKS-UHFFFAOYSA-N
MW379.35 g/mol
LogP3.04
Rot. Bonds3

About 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide

3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide (PubChem CID 79948013) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide
PubChem CID79948013
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide
SMILESCC1(C)CCSCC1Nc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C13H19BrN2O2S2/c1-13(2)5-6-19-8-12(13)16-11-4-3-9(7-10(11)14)20(15,17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,17,18)
InChIKeyZAFNEECIQQOOKS-UHFFFAOYSA-N
XLogP3.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
CID 79948443
4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
CID 79951504
N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79947776
4-amino-3-[(2,2-dimethylcyclopropyl)amino]benzenesulfonamide
CID 82907020
N-(2-bromo-4-sulfamoylphenyl)thiomorpholine-3-carboxamide
CID 82908517
N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine
CID 79947859
N-(4,4-dimethylthian-3-yl)-2-methylpyridin-3-amine
CID 79948628
3-bromo-4-(propan-2-ylamino)benzenesulfonamide
CID 43745736
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
N-(2-bromo-4-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
CID 43711294
N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79954651
4-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 55129972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide (CID 79948013) is 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide is CC1(C)CCSCC1Nc1ccc(S(N)(=O)=O)cc1Br.
What is the InChIKey of 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide?
The InChIKey is ZAFNEECIQQOOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-13(2)5-6-19-8-12(13)16-11-4-3-9(7-10(11)14)20(15,17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,17,18).
What are the key properties of 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide?
3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide has a molecular weight of 379.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 79948013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).