N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide

C13H20N2O2S2 — CID 86787431

IUPACN-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNC2CCCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-14-19(16,17)13-6-2-4-11(8-13)9-15-12-5-3-7-18-10-12/h2,4,6,8,12,14-15H,3,5,7,9-10H2,1H3
InChIKeyMJKMSBBWONWBQG-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.58
Rot. Bonds5

About N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide

N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide (PubChem CID 86787431) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
PubChem CID86787431
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC NameN-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNC2CCCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-14-19(16,17)13-6-2-4-11(8-13)9-15-12-5-3-7-18-10-12/h2,4,6,8,12,14-15H,3,5,7,9-10H2,1H3
InChIKeyMJKMSBBWONWBQG-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 62871608
N,4-dimethyl-3-(thian-3-ylamino)benzenesulfonamide
CID 62873281
3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086182
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
N-[(2,6-dimethylphenyl)methyl]thian-3-amine
CID 115897863
3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide
CID 97336126
N-(thian-3-yl)benzenesulfonamide
CID 115675274
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
N-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2S)-oxolan-2-yl]propanamide
CID 34685373
3-[(thiolan-3-ylamino)methyl]benzamide
CID 43664732

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide (CID 86787431) is N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide is CNS(=O)(=O)c1cccc(CNC2CCCSC2)c1.
What is the InChIKey of N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide?
The InChIKey is MJKMSBBWONWBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-14-19(16,17)13-6-2-4-11(8-13)9-15-12-5-3-7-18-10-12/h2,4,6,8,12,14-15H,3,5,7,9-10H2,1H3.
What are the key properties of N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide?
N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 86787431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).