4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide

C12H19ClN2O2S2 — CID 106083429

IUPAC4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyATUUNGPYVKIHML-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.22
Rot. Bonds7

About 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide

4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 106083429) has the molecular formula C12H19ClN2O2S2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID106083429
Molecular FormulaC12H19ClN2O2S2
Molecular Weight322.88 g/mol
Exact Mass322.06
IUPAC Name4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9,15H,3,7-8,14H2,1-2H3
InChIKeyATUUNGPYVKIHML-UHFFFAOYSA-N
XLogP2.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
CID 106083402
4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 114279792
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-5-(methylaminomethyl)benzenesulfonamide
CID 106083219
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
CID 106919310

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide (CID 106083429) is 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(CN)c(Cl)c1.
What is the InChIKey of 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is ATUUNGPYVKIHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S2/c1-3-18-8-9(2)15-19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9,15H,3,7-8,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 322.88 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106083429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).