(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid

C13H13ClN2O6S — CID 92863811

IUPAC(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C1COc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)c(Cl)cc2N1
InChIInChI=1S/C13H13ClN2O6S/c14-7-4-8-10(22-6-12(17)15-8)5-11(7)23(20,21)16-3-1-2-9(16)13(18)19/h4-5,9H,1-3,6H2,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyMCBYJVLDLWVYOX-VIFPVBQESA-N
MW360.78 g/mol
LogP0.91
Rot. Bonds3

About (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 92863811) has the molecular formula C13H13ClN2O6S and a molecular weight of 360.78 g/mol. Its IUPAC name is (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID92863811
Molecular FormulaC13H13ClN2O6S
Molecular Weight360.78 g/mol
Exact Mass360.02
IUPAC Name(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C1COc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)c(Cl)cc2N1
InChIInChI=1S/C13H13ClN2O6S/c14-7-4-8-10(22-6-12(17)15-8)5-11(7)23(20,21)16-3-1-2-9(16)13(18)19/h4-5,9H,1-3,6H2,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyMCBYJVLDLWVYOX-VIFPVBQESA-N
XLogP0.91
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 93065719
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 53068408
6-chloro-7-[(2S)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93065712
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068494
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065715
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 53068412
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 92863811) is (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid is O=C1COc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)c(Cl)cc2N1.
What is the InChIKey of (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MCBYJVLDLWVYOX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClN2O6S/c14-7-4-8-10(22-6-12(17)15-8)5-11(7)23(20,21)16-3-1-2-9(16)13(18)19/h4-5,9H,1-3,6H2,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 360.78 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 92863811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).