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

C14H23ClN2O2S2 — CID 106083430

IUPAC3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NC(C)CSCC)cc1Cl
InChIInChI=1S/C14H23ClN2O2S2/c1-4-16-9-12-6-7-13(8-14(12)15)21(18,19)17-11(3)10-20-5-2/h6-8,11,16-17H,4-5,9-10H2,1-3H3
InChIKeyUUNKZRLZVRSPMJ-UHFFFAOYSA-N
MW350.94 g/mol
LogP2.87
Rot. Bonds9

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

3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 106083430) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID106083430
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NC(C)CSCC)cc1Cl
InChIInChI=1S/C14H23ClN2O2S2/c1-4-16-9-12-6-7-13(8-14(12)15)21(18,19)17-11(3)10-20-5-2/h6-8,11,16-17H,4-5,9-10H2,1-3H3
InChIKeyUUNKZRLZVRSPMJ-UHFFFAOYSA-N
XLogP2.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
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-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 114279792
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-5-(methylaminomethyl)benzenesulfonamide
CID 106083219
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
3-chloro-N-(2-cyclopropylpropyl)-4-(ethylaminomethyl)benzenesulfonamide
CID 107091649
4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106079126
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide (CID 106083430) is 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NC(C)CSCC)cc1Cl.
What is the InChIKey of 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is UUNKZRLZVRSPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S2/c1-4-16-9-12-6-7-13(8-14(12)15)21(18,19)17-11(3)10-20-5-2/h6-8,11,16-17H,4-5,9-10H2,1-3H3.
What are the key properties of 3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 350.94 g/mol, XLogP of 2.87, 9 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-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106083430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).