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

C21H22FN3O5S — CID 53068358

IUPAC1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1ccccc1F)OC(C)C(=O)N2
InChIInChI=1S/C21H22FN3O5S/c1-12-10-16-18(30-13(2)20(26)24-16)11-19(12)31(28,29)25-9-5-8-17(25)21(27)23-15-7-4-3-6-14(15)22/h3-4,6-7,10-11,13,17H,5,8-9H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyJVSBOZOWJPAVMC-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.65
Rot. Bonds4

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

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 53068358) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
PubChem CID53068358
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1ccccc1F)OC(C)C(=O)N2
InChIInChI=1S/C21H22FN3O5S/c1-12-10-16-18(30-13(2)20(26)24-16)11-19(12)31(28,29)25-9-5-8-17(25)21(27)23-15-7-4-3-6-14(15)22/h3-4,6-7,10-11,13,17H,5,8-9H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyJVSBOZOWJPAVMC-UHFFFAOYSA-N
XLogP2.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068413
(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 98747351
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 95068408
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 99769030
(2R)-N-(2,5-dimethoxyphenyl)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93065694
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide (CID 53068358) is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1ccccc1F)OC(C)C(=O)N2.
What is the InChIKey of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is JVSBOZOWJPAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-12-10-16-18(30-13(2)20(26)24-16)11-19(12)31(28,29)25-9-5-8-17(25)21(27)23-15-7-4-3-6-14(15)22/h3-4,6-7,10-11,13,17H,5,8-9H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide?
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).