3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide

C12H15ClN4O2S2 — CID 106089839

IUPAC3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cc(Cl)cc(CN)c2C)s1
InChIInChI=1S/C12H15ClN4O2S2/c1-3-11-15-16-12(20-11)17-21(18,19)10-5-9(13)4-8(6-14)7(10)2/h4-5H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyNATSOSZLOGSBQY-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.32
Rot. Bonds5

About 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide

3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide (PubChem CID 106089839) has the molecular formula C12H15ClN4O2S2 and a molecular weight of 346.87 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide
PubChem CID106089839
Molecular FormulaC12H15ClN4O2S2
Molecular Weight346.87 g/mol
Exact Mass346.03
IUPAC Name3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cc(Cl)cc(CN)c2C)s1
InChIInChI=1S/C12H15ClN4O2S2/c1-3-11-15-16-12(20-11)17-21(18,19)10-5-9(13)4-8(6-14)7(10)2/h4-5H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyNATSOSZLOGSBQY-UHFFFAOYSA-N
XLogP2.32
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)benzenesulfonamide
CID 106000088
5-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylfuran-3-sulfonamide
CID 106089733
5-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide
CID 106089812
2-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylbenzenesulfonamide
CID 107641384
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 107641359
4-(aminomethyl)-2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106089699
5-(aminomethyl)-2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)furan-3-sulfonamide
CID 106089758
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691
3-(aminomethyl)-5-chloro-2-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 106033836
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 106000129
3-(aminomethyl)-5-chloro-N-(2-iodophenyl)-2-methylbenzenesulfonamide
CID 106030300
3-(aminomethyl)-N-(5-bromo-2-pyridinyl)-5-chloro-2-methylbenzenesulfonamide
CID 106020875

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide (CID 106089839) is 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide is CCc1nnc(NS(=O)(=O)c2cc(Cl)cc(CN)c2C)s1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is NATSOSZLOGSBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S2/c1-3-11-15-16-12(20-11)17-21(18,19)10-5-9(13)4-8(6-14)7(10)2/h4-5H,3,6,14H2,1-2H3,(H,16,17).
What are the key properties of 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 346.87 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106089839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).