2-(thian-4-ylmethylamino)benzenesulfonamide

C12H18N2O2S2 — CID 113487772

IUPAC2-(thian-4-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NCC1CCSCC1
InChIInChI=1S/C12H18N2O2S2/c13-18(15,16)12-4-2-1-3-11(12)14-9-10-5-7-17-8-6-10/h1-4,10,14H,5-9H2,(H2,13,15,16)
InChIKeyZWOCRWZAFURQAW-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.89
Rot. Bonds4

About 2-(thian-4-ylmethylamino)benzenesulfonamide

2-(thian-4-ylmethylamino)benzenesulfonamide (PubChem CID 113487772) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(thian-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-(thian-4-ylmethylamino)benzenesulfonamide
PubChem CID113487772
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-(thian-4-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NCC1CCSCC1
InChIInChI=1S/C12H18N2O2S2/c13-18(15,16)12-4-2-1-3-11(12)14-9-10-5-7-17-8-6-10/h1-4,10,14H,5-9H2,(H2,13,15,16)
InChIKeyZWOCRWZAFURQAW-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxycyclohexyl)methylamino]benzenesulfonamide
CID 106130341
N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 115625279
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
2-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 122153984
3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
CID 113488480
N-(cyclobutylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427667
2-(cyclobuten-1-ylamino)benzenesulfonamide
CID 151014054
2-(1-cyclopropylethylamino)benzenesulfonamide
CID 43533533
N-(cyclohexylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427587
N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
CID 62385978

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 2-(thian-4-ylmethylamino)benzenesulfonamide (CID 113487772) is 2-(thian-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 2-(thian-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 2-(thian-4-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccccc1NCC1CCSCC1.
What is the InChIKey of 2-(thian-4-ylmethylamino)benzenesulfonamide?
The InChIKey is ZWOCRWZAFURQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c13-18(15,16)12-4-2-1-3-11(12)14-9-10-5-7-17-8-6-10/h1-4,10,14H,5-9H2,(H2,13,15,16).
What are the key properties of 2-(thian-4-ylmethylamino)benzenesulfonamide?
2-(thian-4-ylmethylamino)benzenesulfonamide has a molecular weight of 286.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 113487772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).