2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide

C13H19ClN2O2S3 — CID 106078391

IUPAC2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)NCC2CSCCS2)c1
InChIInChI=1S/C13H19ClN2O2S3/c1-15-7-10-2-3-12(14)13(6-10)21(17,18)16-8-11-9-19-4-5-20-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyDBAZZSQLEZJPDT-UHFFFAOYSA-N
MW366.96 g/mol
LogP2.19
Rot. Bonds6

About 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide

2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106078391) has the molecular formula C13H19ClN2O2S3 and a molecular weight of 366.96 g/mol. Its IUPAC name is 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106078391
Molecular FormulaC13H19ClN2O2S3
Molecular Weight366.96 g/mol
Exact Mass366.03
IUPAC Name2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)NCC2CSCCS2)c1
InChIInChI=1S/C13H19ClN2O2S3/c1-15-7-10-2-3-12(14)13(6-10)21(17,18)16-8-11-9-19-4-5-20-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
InChIKeyDBAZZSQLEZJPDT-UHFFFAOYSA-N
XLogP2.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.96
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106078467
4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
2-chloro-5-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084371
2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 103989835
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089115
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253321
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
3-(aminomethyl)-2,5-dichloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 106078374
2-chloro-5-(methylaminomethyl)-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049907
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide (CID 106078391) is 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(Cl)c(S(=O)(=O)NCC2CSCCS2)c1.
What is the InChIKey of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is DBAZZSQLEZJPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S3/c1-15-7-10-2-3-12(14)13(6-10)21(17,18)16-8-11-9-19-4-5-20-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3.
What are the key properties of 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide?
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 366.96 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106078391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).