3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide

C21H21ClN4O5S2 — CID 2119551

IUPAC3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl
InChIInChI=1S/C21H21ClN4O5S2/c1-26(16-10-15(22)17(30-2)11-18(16)31-3)33(28,29)14-6-4-5-13(9-14)19(27)23-21-25-24-20(32-21)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,23,25,27)
InChIKeyCFFQVBNJLIOUEN-UHFFFAOYSA-N
MW509.01 g/mol
LogP4.16
Rot. Bonds8

About 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide

3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2119551) has the molecular formula C21H21ClN4O5S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2119551
Molecular FormulaC21H21ClN4O5S2
Molecular Weight509.01 g/mol
Exact Mass508.06
IUPAC Name3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl
InChIInChI=1S/C21H21ClN4O5S2/c1-26(16-10-15(22)17(30-2)11-18(16)31-3)33(28,29)14-6-4-5-13(9-14)19(27)23-21-25-24-20(32-21)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,23,25,27)
InChIKeyCFFQVBNJLIOUEN-UHFFFAOYSA-N
XLogP4.16
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 27296965
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(4-methylphenyl)benzamide
CID 2081686
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(4-hydroxycyclohexyl)benzamide
CID 26711027
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(4-fluorophenyl)benzamide
CID 2081743
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide
CID 13239341
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24647505
N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2126506
3-(tert-butylsulfamoyl)-4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 30279749
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide
CID 4626175
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16572020
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate
CID 3683258
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methoxy-4-prop-2-enoxybenzamide
CID 24647549

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2119551) is 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl.
What is the InChIKey of 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CFFQVBNJLIOUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S2/c1-26(16-10-15(22)17(30-2)11-18(16)31-3)33(28,29)14-6-4-5-13(9-14)19(27)23-21-25-24-20(32-21)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,23,25,27).
What are the key properties of 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 509.01 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2119551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).