1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide

C22H24ClN3O5S — CID 53068413

IUPAC1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(CNC(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1
InChIInChI=1S/C22H24ClN3O5S/c1-14(15-6-3-2-4-7-15)12-24-22(28)18-8-5-9-26(18)32(29,30)20-11-19-17(10-16(20)23)25-21(27)13-31-19/h2-4,6-7,10-11,14,18H,5,8-9,12-13H2,1H3,(H,24,28)(H,25,27)
InChIKeyJKBVEXQOQAUUOI-UHFFFAOYSA-N
MW477.97 g/mol
LogP2.74
Rot. Bonds6

About 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 53068413) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
PubChem CID53068413
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(CNC(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1
InChIInChI=1S/C22H24ClN3O5S/c1-14(15-6-3-2-4-7-15)12-24-22(28)18-8-5-9-26(18)32(29,30)20-11-19-17(10-16(20)23)25-21(27)13-31-19/h2-4,6-7,10-11,14,18H,5,8-9,12-13H2,1H3,(H,24,28)(H,25,27)
InChIKeyJKBVEXQOQAUUOI-UHFFFAOYSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 53068408
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068494
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065715
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 53068412
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
6-chloro-7-[(2S)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93065712
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 93065719

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide (CID 53068413) is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide is CC(CNC(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1.
What is the InChIKey of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is JKBVEXQOQAUUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-14(15-6-3-2-4-7-15)12-24-22(28)18-8-5-9-26(18)32(29,30)20-11-19-17(10-16(20)23)25-21(27)13-31-19/h2-4,6-7,10-11,14,18H,5,8-9,12-13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).