1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C17H21N3O4S2 — CID 75554182

IUPAC1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1
InChIInChI=1S/C17H21N3O4S2/c1-12-19-13(11-25-12)10-18-17(21)16-4-3-9-20(16)26(22,23)15-7-5-14(24-2)6-8-15/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKeyBJOHNWKOHNAOIP-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.93
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 75554182) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID75554182
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1
InChIInChI=1S/C17H21N3O4S2/c1-12-19-13(11-25-12)10-18-17(21)16-4-3-9-20(16)26(22,23)15-7-5-14(24-2)6-8-15/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKeyBJOHNWKOHNAOIP-UHFFFAOYSA-N
XLogP1.93
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-ethoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50829110
(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 46385719
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 75554209
1-(3-chlorophenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554214
(2R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50829125
(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 56558184
(2R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50828997
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50831293
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 75554450
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxamide
CID 50831255

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 75554182) is 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BJOHNWKOHNAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-12-19-13(11-25-12)10-18-17(21)16-4-3-9-20(16)26(22,23)15-7-5-14(24-2)6-8-15/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,18,21).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75554182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).