3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

C21H23ClN4O3S2 — CID 2427190

IUPAC3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H23ClN4O3S2/c1-4-20-24-25-21(30-20)23-19(27)9-10-26(17-12-14(2)11-15(3)13-17)31(28,29)18-7-5-16(22)6-8-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25,27)
InChIKeyMWXXFZZSPCDZDW-UHFFFAOYSA-N
MW479.03 g/mol
LogP4.59
Rot. Bonds8

About 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 2427190) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID2427190
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC Name3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H23ClN4O3S2/c1-4-20-24-25-21(30-20)23-19(27)9-10-26(17-12-14(2)11-15(3)13-17)31(28,29)18-7-5-16(22)6-8-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25,27)
InChIKeyMWXXFZZSPCDZDW-UHFFFAOYSA-N
XLogP4.59
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (CID 2427190) is 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1nnc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is MWXXFZZSPCDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-4-20-24-25-21(30-20)23-19(27)9-10-26(17-12-14(2)11-15(3)13-17)31(28,29)18-7-5-16(22)6-8-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25,27).
What are the key properties of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 479.03 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 2427190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).