(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide

C15H20FN3O3S — CID 126831359

IUPAC(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(F)cc1NC(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O
InChIInChI=1S/C15H20FN3O3S/c1-10-6-7-11(16)9-12(10)17-15(21)19-8-4-5-13(19)14(20)18-23(2,3)22/h6-7,9,13H,4-5,8H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyQIQSFILFAZGOLY-ZDUSSCGKSA-N
MW341.41 g/mol
LogP2.38
Rot. Bonds2

About (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 126831359) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID126831359
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(F)cc1NC(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O
InChIInChI=1S/C15H20FN3O3S/c1-10-6-7-11(16)9-12(10)17-15(21)19-8-4-5-13(19)14(20)18-23(2,3)22/h6-7,9,13H,4-5,8H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyQIQSFILFAZGOLY-ZDUSSCGKSA-N
XLogP2.38
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 71914636
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855870
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
N-(5-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 56894380
(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000168
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441356
1-N-(2-chloro-4-fluorophenyl)-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 78896653
(3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 56892475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide (CID 126831359) is (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide is Cc1ccc(F)cc1NC(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O.
What is the InChIKey of (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is QIQSFILFAZGOLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-10-6-7-11(16)9-12(10)17-15(21)19-8-4-5-13(19)14(20)18-23(2,3)22/h6-7,9,13H,4-5,8H2,1-3H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 126831359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).