4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide

C14H22N2O2S2 — CID 106084491

IUPAC4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide
SMILESCNCCc1ccc(S(=O)(=O)NC2CCSCC2)cc1
InChIInChI=1S/C14H22N2O2S2/c1-15-9-6-12-2-4-14(5-3-12)20(17,18)16-13-7-10-19-11-8-13/h2-5,13,15-16H,6-11H2,1H3
InChIKeyWSGATRYPSPZQJL-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.62
Rot. Bonds6

About 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide

4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide (PubChem CID 106084491) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide
PubChem CID106084491
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide
SMILESCNCCc1ccc(S(=O)(=O)NC2CCSCC2)cc1
InChIInChI=1S/C14H22N2O2S2/c1-15-9-6-12-2-4-14(5-3-12)20(17,18)16-13-7-10-19-11-8-13/h2-5,13,15-16H,6-11H2,1H3
InChIKeyWSGATRYPSPZQJL-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(propylamino)ethyl]-N-(thiolan-3-yl)benzenesulfonamide
CID 106086339
4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 115671934
4-[2-(thian-4-ylamino)ethyl]benzenesulfonamide
CID 54995674
N-(1-cyclopentylethyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106066113
N-cyclooctyl-4-propylbenzenesulfonamide
CID 19681104
3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084469
4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
CID 119964978
N-piperidin-4-yl-4-propylbenzenesulfonamide
CID 43603347
2-chloro-5-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084371
4-(2-aminoethyl)-N-cyclohexylbenzenesulfonamide
CID 16643216
4-(bromomethyl)-N-cyclopropylbenzenesulfonamide
CID 65482176
N-cyclopropyl-4-(2-methylpropyl)benzenesulfonamide
CID 19681069

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide (CID 106084491) is 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide is CNCCc1ccc(S(=O)(=O)NC2CCSCC2)cc1.
What is the InChIKey of 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide?
The InChIKey is WSGATRYPSPZQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-15-9-6-12-2-4-14(5-3-12)20(17,18)16-13-7-10-19-11-8-13/h2-5,13,15-16H,6-11H2,1H3.
What are the key properties of 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide?
4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide has a molecular weight of 314.48 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]-N-(thian-4-yl)benzenesulfonamide is sourced from PubChem (CID 106084491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).