4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide

C12H15ClN4O2S2 — CID 106089720

IUPAC4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(Cl)c(CNC)c2)s1
InChIInChI=1S/C12H15ClN4O2S2/c1-3-11-15-16-12(20-11)17-21(18,19)9-4-5-10(13)8(6-9)7-14-2/h4-6,14H,3,7H2,1-2H3,(H,16,17)
InChIKeyVXHXXOXJOBJEIL-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.27
Rot. Bonds6

About 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide

4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106089720) has the molecular formula C12H15ClN4O2S2 and a molecular weight of 346.87 g/mol. Its IUPAC name is 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106089720
Molecular FormulaC12H15ClN4O2S2
Molecular Weight346.87 g/mol
Exact Mass346.03
IUPAC Name4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(Cl)c(CNC)c2)s1
InChIInChI=1S/C12H15ClN4O2S2/c1-3-11-15-16-12(20-11)17-21(18,19)9-4-5-10(13)8(6-9)7-14-2/h4-6,14H,3,7H2,1-2H3,(H,16,17)
InChIKeyVXHXXOXJOBJEIL-UHFFFAOYSA-N
XLogP2.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106089797
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 68654278
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
4-chloro-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoic acid
CID 107641501
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide (CID 106089720) is 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(Cl)c(CNC)c2)s1.
What is the InChIKey of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is VXHXXOXJOBJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S2/c1-3-11-15-16-12(20-11)17-21(18,19)9-4-5-10(13)8(6-9)7-14-2/h4-6,14H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 346.87 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106089720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).