4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid

C21H24FN3O5S — CID 177211352

IUPAC4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)c(NC(=O)C2(c3ccccc3C(C)C)CN(S(N)(=O)=O)C2)cc1F
InChIInChI=1S/C21H24FN3O5S/c1-12(2)14-6-4-5-7-16(14)21(10-25(11-21)31(23,29)30)20(28)24-18-9-17(22)13(3)8-15(18)19(26)27/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,26,27)(H2,23,29,30)
InChIKeyWKZURSCSOWAKPV-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.35
Rot. Bonds6

About 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid

4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid (PubChem CID 177211352) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid
PubChem CID177211352
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)c(NC(=O)C2(c3ccccc3C(C)C)CN(S(N)(=O)=O)C2)cc1F
InChIInChI=1S/C21H24FN3O5S/c1-12(2)14-6-4-5-7-16(14)21(10-25(11-21)31(23,29)30)20(28)24-18-9-17(22)13(3)8-15(18)19(26)27/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,26,27)(H2,23,29,30)
InChIKeyWKZURSCSOWAKPV-UHFFFAOYSA-N
XLogP2.35
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid
CID 177211283
N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413358
1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211060
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 177211224
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-(3-fluorocyclobutyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177210995
3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid
CID 177211264
4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
CID 177211000
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 155743611
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 146265693
ethyl 2-[[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]sulfonylamino]acetate
CID 150283235
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 177211213

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid (CID 177211352) is 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid is Cc1cc(C(=O)O)c(NC(=O)C2(c3ccccc3C(C)C)CN(S(N)(=O)=O)C2)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid?
The InChIKey is WKZURSCSOWAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-12(2)14-6-4-5-7-16(14)21(10-25(11-21)31(23,29)30)20(28)24-18-9-17(22)13(3)8-15(18)19(26)27/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,26,27)(H2,23,29,30).
What are the key properties of 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid?
4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid has a molecular weight of 449.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 177211352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).