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

C22H23ClN4O3S2 — CID 2087123

IUPAC3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(C)cc(N(CCC(=O)Nc2nnc(C3CC3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-14-11-15(2)13-18(12-14)27(32(29,30)19-7-5-17(23)6-8-19)10-9-20(28)24-22-26-25-21(31-22)16-3-4-16/h5-8,11-13,16H,3-4,9-10H2,1-2H3,(H,24,26,28)
InChIKeyIUCQNGYPAASGIE-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.91
Rot. Bonds8

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

3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 2087123) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID2087123
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(C)cc(N(CCC(=O)Nc2nnc(C3CC3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-14-11-15(2)13-18(12-14)27(32(29,30)19-7-5-17(23)6-8-19)10-9-20(28)24-22-26-25-21(31-22)16-3-4-16/h5-8,11-13,16H,3-4,9-10H2,1-2H3,(H,24,26,28)
InChIKeyIUCQNGYPAASGIE-UHFFFAOYSA-N
XLogP4.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24647552
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2454936
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-(methylsulfamoyl)benzamide
CID 29412307
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 4783728
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]propanamide
CID 91836644
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 24647572
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 3163430
3-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 91839740
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100706275
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166345576
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide (CID 2087123) is 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C3CC3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is IUCQNGYPAASGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-14-11-15(2)13-18(12-14)27(32(29,30)19-7-5-17(23)6-8-19)10-9-20(28)24-22-26-25-21(31-22)16-3-4-16/h5-8,11-13,16H,3-4,9-10H2,1-2H3,(H,24,26,28).
What are the key properties of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 491.04 g/mol, XLogP of 4.91, 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-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 2087123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).