3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C13H16ClN3O2S2 — CID 107091503

IUPAC3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCc2cscn2)cc1Cl
InChIInChI=1S/C13H16ClN3O2S2/c1-2-15-6-10-3-4-12(5-13(10)14)21(18,19)17-7-11-8-20-9-16-11/h3-5,8-9,15,17H,2,6-7H2,1H3
InChIKeyOQJQUDVACWDSSW-UHFFFAOYSA-N
MW345.88 g/mol
LogP2.38
Rot. Bonds7

About 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 107091503) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID107091503
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCc2cscn2)cc1Cl
InChIInChI=1S/C13H16ClN3O2S2/c1-2-15-6-10-3-4-12(5-13(10)14)21(18,19)17-7-11-8-20-9-16-11/h3-5,8-9,15,17H,2,6-7H2,1H3
InChIKeyOQJQUDVACWDSSW-UHFFFAOYSA-N
XLogP2.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458302
4-amino-3-chloro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 113288438
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-chloro-4-(ethylaminomethyl)-N-(furan-3-ylmethyl)benzenesulfonamide
CID 107091695
3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458470
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
4-(propylamino)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824191
4-(aminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824323
2-oxo-N-(1,3-thiazol-4-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 49458352
3-chloro-4-(ethylaminomethyl)-N-piperidin-1-ylbenzenesulfonamide
CID 106075428
3-chloro-N-(2-cyclopropylpropyl)-4-(ethylaminomethyl)benzenesulfonamide
CID 107091649
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 107091503) is 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCc2cscn2)cc1Cl.
What is the InChIKey of 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is OQJQUDVACWDSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-2-15-6-10-3-4-12(5-13(10)14)21(18,19)17-7-11-8-20-9-16-11/h3-5,8-9,15,17H,2,6-7H2,1H3.
What are the key properties of 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 345.88 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107091503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).