4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide

C14H21ClN2O2S2 — CID 106078532

IUPAC4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCSCC2)ccc1Cl
InChIInChI=1S/C14H21ClN2O2S2/c1-16-10-12-8-13(2-3-14(12)15)21(18,19)17-9-11-4-6-20-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyYSWVVHBCAKQTAS-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.48
Rot. Bonds6

About 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide

4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide (PubChem CID 106078532) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
PubChem CID106078532
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCSCC2)ccc1Cl
InChIInChI=1S/C14H21ClN2O2S2/c1-16-10-12-8-13(2-3-14(12)15)21(18,19)17-9-11-4-6-20-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyYSWVVHBCAKQTAS-UHFFFAOYSA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089113
5-(methylaminomethyl)-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 106078542
4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106063003
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
3-chloro-N-(2-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091650
4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946
3-chloro-N-(3-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091710
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094827
3-bromo-4-chloro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106612261
2-methyl-5-(methylaminomethyl)-N-(thian-4-ylmethyl)furan-3-sulfonamide
CID 106078516
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 106092537

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide (CID 106078532) is 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC2CCSCC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide?
The InChIKey is YSWVVHBCAKQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-16-10-12-8-13(2-3-14(12)15)21(18,19)17-9-11-4-6-20-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3.
What are the key properties of 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide?
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide has a molecular weight of 348.92 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106078532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).