3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide

C13H21ClN2O2S2 — CID 106077984

IUPAC3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCC(C)SC)cc1Cl
InChIInChI=1S/C13H21ClN2O2S2/c1-4-15-9-11-5-6-12(7-13(11)14)20(17,18)16-8-10(2)19-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyGMICWWUYUUWMBJ-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.48
Rot. Bonds8

About 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide

3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106077984) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106077984
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCC(C)SC)cc1Cl
InChIInChI=1S/C13H21ClN2O2S2/c1-4-15-9-11-5-6-12(7-13(11)14)20(17,18)16-8-10(2)19-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyGMICWWUYUUWMBJ-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-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
3-chloro-N-(2-cyclopropylpropyl)-4-(ethylaminomethyl)benzenesulfonamide
CID 107091649
4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
4-chloro-N-[2-(dimethylamino)propyl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106017229
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091328
3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 107090907
3-chloro-4-(ethylaminomethyl)-N-(furan-3-ylmethyl)benzenesulfonamide
CID 107091695
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide (CID 106077984) is 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCC(C)SC)cc1Cl.
What is the InChIKey of 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is GMICWWUYUUWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-4-15-9-11-5-6-12(7-13(11)14)20(17,18)16-8-10(2)19-3/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of 3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide?
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)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-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106077984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).