3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

C20H22N4O3S2 — CID 2571426

IUPAC3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C20H22N4O3S2/c1-3-19-22-23-20(28-19)21-18(25)13-14-24(16-11-9-15(2)10-12-16)29(26,27)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,21,23,25)
InChIKeyHEZCJEAHEREQGI-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.63
Rot. Bonds8

About 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 2571426) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID2571426
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C20H22N4O3S2/c1-3-19-22-23-20(28-19)21-18(25)13-14-24(16-11-9-15(2)10-12-16)29(26,27)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,21,23,25)
InChIKeyHEZCJEAHEREQGI-UHFFFAOYSA-N
XLogP3.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (CID 2571426) is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is HEZCJEAHEREQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-19-22-23-20(28-19)21-18(25)13-14-24(16-11-9-15(2)10-12-16)29(26,27)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,21,23,25).
What are the key properties of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 430.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 2571426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).