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

C20H20FN3O5S — CID 53068312

IUPACN-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)cc1)OCC(=O)N2
InChIInChI=1S/C20H20FN3O5S/c1-12-9-15-17(29-11-19(25)23-15)10-18(12)30(27,28)24-8-2-3-16(24)20(26)22-14-6-4-13(21)5-7-14/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyDRTGACNTEHZBSS-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.26
Rot. Bonds4

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

N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 53068312) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID53068312
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC NameN-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)cc1)OCC(=O)N2
InChIInChI=1S/C20H20FN3O5S/c1-12-9-15-17(29-11-19(25)23-15)10-18(12)30(27,28)24-8-2-3-16(24)20(26)22-14-6-4-13(21)5-7-14/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyDRTGACNTEHZBSS-UHFFFAOYSA-N
XLogP2.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065675
(2S)-N-(3,4-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889775
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53009247
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889779

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 53068312) is N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)cc1)OCC(=O)N2.
What is the InChIKey of N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is DRTGACNTEHZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-12-9-15-17(29-11-19(25)23-15)10-18(12)30(27,28)24-8-2-3-16(24)20(26)22-14-6-4-13(21)5-7-14/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).