4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C13H18N4O2S2 — CID 106081200

IUPAC4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCC(C)NCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C13H18N4O2S2/c1-10(2)14-8-7-11-3-5-12(6-4-11)21(18,19)17-13-16-15-9-20-13/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyRNKDVHMYCHNFML-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.88
Rot. Bonds7

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

4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 106081200) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID106081200
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCC(C)NCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C13H18N4O2S2/c1-10(2)14-8-7-11-3-5-12(6-4-11)21(18,19)17-13-16-15-9-20-13/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyRNKDVHMYCHNFML-UHFFFAOYSA-N
XLogP1.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(methylamino)propyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081042
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
4-(10-phenyldecyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58302671
2-fluoro-5-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081167
4-bromo-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 5049984
N-(2-methylbutan-2-yl)-4-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 106031454
3-[1-(methylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 43506641
1-ethyl-5-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)pyrrole-3-sulfonamide
CID 106081278
2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]nonanamide
CID 70960231
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)-1H-pyrazole-3-sulfonamide
CID 106081244
4-(aminomethyl)-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081250
1-[4-(aminomethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 106081189

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 106081200) is 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CC(C)NCCc1ccc(S(=O)(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is RNKDVHMYCHNFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-10(2)14-8-7-11-3-5-12(6-4-11)21(18,19)17-13-16-15-9-20-13/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-ylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 106081200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).