2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid

C19H19FN2O6S — CID 45415300

IUPAC2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2O1
InChIInChI=1S/C19H19FN2O6S/c1-2-9-21-18(23)17-11-22(15-5-3-4-6-16(15)28-17)29(26,27)12-7-8-14(20)13(10-12)19(24)25/h3-8,10,17H,2,9,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyUPMXPOWTGDRDIO-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.01
Rot. Bonds6

About 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid

2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid (PubChem CID 45415300) has the molecular formula C19H19FN2O6S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
PubChem CID45415300
Molecular FormulaC19H19FN2O6S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2O1
InChIInChI=1S/C19H19FN2O6S/c1-2-9-21-18(23)17-11-22(15-5-3-4-6-16(15)28-17)29(26,27)12-7-8-14(20)13(10-12)19(24)25/h3-8,10,17H,2,9,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyUPMXPOWTGDRDIO-UHFFFAOYSA-N
XLogP2.01
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid with MolForge

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Related Compounds

(2S)-N-propyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301613
4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46445081
(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301537
4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46633632
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064297
(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301610
4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43025846
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
4-(benzenesulfonyl)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240432
4-(4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511325
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid (CID 45415300) is 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid is CCCNC(=O)C1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2O1.
What is the InChIKey of 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid?
The InChIKey is UPMXPOWTGDRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6S/c1-2-9-21-18(23)17-11-22(15-5-3-4-6-16(15)28-17)29(26,27)12-7-8-14(20)13(10-12)19(24)25/h3-8,10,17H,2,9,11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid?
2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid has a molecular weight of 422.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 45415300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).