(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide

C12H16N2O4S — CID 102037964

IUPAC(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)14-12(15)11-7-10(8-13-11)18-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyBNCZVLWZBMLCDD-QWRGUYRKSA-N
MW284.34 g/mol
LogP-0.13
Rot. Bonds4

About (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 102037964) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
PubChem CID102037964
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)14-12(15)11-7-10(8-13-11)18-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyBNCZVLWZBMLCDD-QWRGUYRKSA-N
XLogP-0.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenoxypyrrolidine-2-carboxamide
CID 175784716
(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 22862000
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
(2R,4S)-2-methyl-4-phenoxypyrrolidine
CID 90167785
2-methyl-4-phenoxypyrrolidine
CID 90167586
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
4-methoxy-N-phenylpyrrolidine-2-carboxamide
CID 61213145
(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
CID 24754776
methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410433
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 167832008
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide (CID 102037964) is (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide is CS(=O)(=O)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.
What is the InChIKey of (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is BNCZVLWZBMLCDD-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(16,17)14-12(15)11-7-10(8-13-11)18-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 284.34 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 102037964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).