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

C18H21N3O4S2 — CID 46385719

IUPAC(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2csc(C)n2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-12(22)14-5-7-16(8-6-14)27(24,25)21-9-3-4-17(21)18(23)19-10-15-11-26-13(2)20-15/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,19,23)/t17-/m1/s1
InChIKeyVIKSFHWQBFTING-QGZVFWFLSA-N
MW407.52 g/mol
LogP2.12
Rot. Bonds6

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

(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 46385719) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID46385719
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2csc(C)n2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-12(22)14-5-7-16(8-6-14)27(24,25)21-9-3-4-17(21)18(23)19-10-15-11-26-13(2)20-15/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,19,23)/t17-/m1/s1
InChIKeyVIKSFHWQBFTING-QGZVFWFLSA-N
XLogP2.12
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554182
(2R)-1-(4-ethoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50829110
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
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
1-(4-acetylphenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119502993
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55754023

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 46385719) is (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2csc(C)n2)cc1.
What is the InChIKey of (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VIKSFHWQBFTING-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-12(22)14-5-7-16(8-6-14)27(24,25)21-9-3-4-17(21)18(23)19-10-15-11-26-13(2)20-15/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,19,23)/t17-/m1/s1.
What are the key properties of (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46385719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).