3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

C13H21ClN2O2S2 — CID 106082248

IUPAC3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCC(C)SC)cc1Cl
InChIInChI=1S/C13H21ClN2O2S2/c1-10(19-3)6-7-16-20(17,18)12-5-4-11(9-15-2)13(14)8-12/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyPOEPVHCBVNDMAS-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.48
Rot. Bonds8

About 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082248) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082248
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCC(C)SC)cc1Cl
InChIInChI=1S/C13H21ClN2O2S2/c1-10(19-3)6-7-16-20(17,18)12-5-4-11(9-15-2)13(14)8-12/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyPOEPVHCBVNDMAS-UHFFFAOYSA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
3-chloro-N-(2-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091650
3-chloro-N-(3-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091710
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
CID 120708558
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-4-(methylaminomethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 107091563
3-chloro-N-(furan-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091317
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 107091708
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091328
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082248) is 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCC(C)SC)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is POEPVHCBVNDMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-10(19-3)6-7-16-20(17,18)12-5-4-11(9-15-2)13(14)8-12/h4-5,8,10,15-16H,6-7,9H2,1-3H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 336.91 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).