4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C13H21ClN2O2S2 — CID 115988345

IUPAC4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)N(C)CCSC)ccc1Cl
InChIInChI=1S/C13H21ClN2O2S2/c1-4-15-10-11-9-12(5-6-13(11)14)20(17,18)16(2)7-8-19-3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyBTFUQMZMHKFADP-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.43
Rot. Bonds8

About 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 115988345) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID115988345
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)N(C)CCSC)ccc1Cl
InChIInChI=1S/C13H21ClN2O2S2/c1-4-15-10-11-9-12(5-6-13(11)14)20(17,18)16(2)7-8-19-3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyBTFUQMZMHKFADP-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-methyl-3-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988407
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107091282
2-chloro-N-methyl-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115985763
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
4-chloro-N-[2-(dimethylamino)propyl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106017229
3-amino-N,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
5-(ethylaminomethyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-sulfonamide
CID 112667235
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
N-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 114263597
3-chloro-N-(2-methoxyethyl)-N-methyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091387

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 115988345) is 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CCNCc1cc(S(=O)(=O)N(C)CCSC)ccc1Cl.
What is the InChIKey of 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is BTFUQMZMHKFADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-4-15-10-11-9-12(5-6-13(11)14)20(17,18)16(2)7-8-19-3/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 336.91 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 115988345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).