3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide

C13H21N3O2S2 — CID 80596361

IUPAC3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2CCCCS2)c(N)c1
InChIInChI=1S/C13H21N3O2S2/c1-15-20(17,18)11-5-6-13(12(14)8-11)16-9-10-4-2-3-7-19-10/h5-6,8,10,15-16H,2-4,7,9,14H2,1H3
InChIKeyBSVZKRUEQVEVBZ-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.87
Rot. Bonds5

About 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide

3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide (PubChem CID 80596361) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
PubChem CID80596361
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2CCCCS2)c(N)c1
InChIInChI=1S/C13H21N3O2S2/c1-15-20(17,18)11-5-6-13(12(14)8-11)16-9-10-4-2-3-7-19-10/h5-6,8,10,15-16H,2-4,7,9,14H2,1H3
InChIKeyBSVZKRUEQVEVBZ-UHFFFAOYSA-N
XLogP1.87
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
CID 80585174
3-amino-N-methyl-4-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 63821852
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
4-amino-N-methyl-3-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107294980
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide (CID 80596361) is 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(NCC2CCCCS2)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide?
The InChIKey is BSVZKRUEQVEVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-15-20(17,18)11-5-6-13(12(14)8-11)16-9-10-4-2-3-7-19-10/h5-6,8,10,15-16H,2-4,7,9,14H2,1H3.
What are the key properties of 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide?
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide has a molecular weight of 315.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 80596361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).