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

C21H22ClN3O5S — CID 95068494

IUPAC(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C21H22ClN3O5S/c1-2-13-6-3-4-7-15(13)24-21(27)17-8-5-9-25(17)31(28,29)19-11-18-16(10-14(19)22)23-20(26)12-30-18/h3-4,6-7,10-11,17H,2,5,8-9,12H2,1H3,(H,23,26)(H,24,27)/t17-/m1/s1
InChIKeySKAPSPWDYYWXRT-QGZVFWFLSA-N
MW463.94 g/mol
LogP3.03
Rot. Bonds5

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

(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide (PubChem CID 95068494) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
PubChem CID95068494
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C21H22ClN3O5S/c1-2-13-6-3-4-7-15(13)24-21(27)17-8-5-9-25(17)31(28,29)19-11-18-16(10-14(19)22)23-20(26)12-30-18/h3-4,6-7,10-11,17H,2,5,8-9,12H2,1H3,(H,23,26)(H,24,27)/t17-/m1/s1
InChIKeySKAPSPWDYYWXRT-QGZVFWFLSA-N
XLogP3.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 53068412
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 53068408
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065715
N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
(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-naphthalen-1-ylpiperidine-4-carboxamide
CID 46288813
6-chloro-7-[(2S)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93065712

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide (CID 95068494) is (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide is CCc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is SKAPSPWDYYWXRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-2-13-6-3-4-7-15(13)24-21(27)17-8-5-9-25(17)31(28,29)19-11-18-16(10-14(19)22)23-20(26)12-30-18/h3-4,6-7,10-11,17H,2,5,8-9,12H2,1H3,(H,23,26)(H,24,27)/t17-/m1/s1.
What are the key properties of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide?
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).