N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide

C13H18N4O2S2 — CID 107642106

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cccc(C(C)NC)c2)s1
InChIInChI=1S/C13H18N4O2S2/c1-4-12-15-16-13(20-12)17-21(18,19)11-7-5-6-10(8-11)9(2)14-3/h5-9,14H,4H2,1-3H3,(H,16,17)
InChIKeyZIXJRCPHNRPXKM-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.18
Rot. Bonds6

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide (PubChem CID 107642106) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide
PubChem CID107642106
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2cccc(C(C)NC)c2)s1
InChIInChI=1S/C13H18N4O2S2/c1-4-12-15-16-13(20-12)17-21(18,19)11-7-5-6-10(8-11)9(2)14-3/h5-9,14H,4H2,1-3H3,(H,16,17)
InChIKeyZIXJRCPHNRPXKM-UHFFFAOYSA-N
XLogP2.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypropyl)benzenesulfonamide
CID 107642763
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
3-[1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 43506641
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
3-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 20983490
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-[1-(methylamino)ethyl]-N-pentan-3-ylbenzenesulfonamide
CID 43506746
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 68531720
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide (CID 107642106) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2cccc(C(C)NC)c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide?
The InChIKey is ZIXJRCPHNRPXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-4-12-15-16-13(20-12)17-21(18,19)11-7-5-6-10(8-11)9(2)14-3/h5-9,14H,4H2,1-3H3,(H,16,17).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-(methylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 107642106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).