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

C12H16N4O2S2 — CID 107648074

IUPAC4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCc1nnc(NC(C)c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C12H16N4O2S2/c1-3-11-15-16-12(19-11)14-8(2)9-4-6-10(7-5-9)20(13,17)18/h4-8H,3H2,1-2H3,(H,14,16)(H2,13,17,18)
InChIKeyOVCMIESGMHRXRV-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.92
Rot. Bonds5

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

4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 107648074) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID107648074
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCc1nnc(NC(C)c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C12H16N4O2S2/c1-3-11-15-16-12(19-11)14-8(2)9-4-6-10(7-5-9)20(13,17)18/h4-8H,3H2,1-2H3,(H,14,16)(H2,13,17,18)
InChIKeyOVCMIESGMHRXRV-UHFFFAOYSA-N
XLogP1.92
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide (CID 107648074) is 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide is CCc1nnc(NC(C)c2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is OVCMIESGMHRXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-3-11-15-16-12(19-11)14-8(2)9-4-6-10(7-5-9)20(13,17)18/h4-8H,3H2,1-2H3,(H,14,16)(H2,13,17,18).
What are the key properties of 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide?
4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 107648074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).