1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C17H22N4O6S2 — CID 108802686

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C17H22N4O6S2/c1-25-10-15-19-20-17(28-15)18-16(22)12-5-4-8-21(12)29(23,24)11-6-7-13(26-2)14(9-11)27-3/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20,22)
InChIKeyRLIAKXQCDUAXFS-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.49
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 108802686) has the molecular formula C17H22N4O6S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID108802686
Molecular FormulaC17H22N4O6S2
Molecular Weight442.52 g/mol
Exact Mass442.10
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C17H22N4O6S2/c1-25-10-15-19-20-17(28-15)18-16(22)12-5-4-8-21(12)29(23,24)11-6-7-13(26-2)14(9-11)27-3/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20,22)
InChIKeyRLIAKXQCDUAXFS-UHFFFAOYSA-N
XLogP1.49
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 108802688
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 108802679
(2R)-1-(4-ethoxyphenyl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7263572
1-(3,4-dimethoxyphenyl)sulfonyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 108789805
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
N-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789794
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 108802609
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 108802649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 108802686) is 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)s1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RLIAKXQCDUAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S2/c1-25-10-15-19-20-17(28-15)18-16(22)12-5-4-8-21(12)29(23,24)11-6-7-13(26-2)14(9-11)27-3/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 108802686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).