2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid

C19H16ClNO6S — CID 174716724

IUPAC2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid
SMILESCN(OS(=O)O)c1cc2oc(-c3ccc(Cl)cc3)c(C(=O)O)c2cc1C1CC1
InChIInChI=1S/C19H16ClNO6S/c1-21(27-28(24)25)15-9-16-14(8-13(15)10-2-3-10)17(19(22)23)18(26-16)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,22,23)(H,24,25)
InChIKeyPUPTUGLXGPHIRT-UHFFFAOYSA-N
MW421.86 g/mol
LogP4.83
Rot. Bonds6

About 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid

2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid (PubChem CID 174716724) has the molecular formula C19H16ClNO6S and a molecular weight of 421.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid
PubChem CID174716724
Molecular FormulaC19H16ClNO6S
Molecular Weight421.86 g/mol
Exact Mass421.04
IUPAC Name2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid
SMILESCN(OS(=O)O)c1cc2oc(-c3ccc(Cl)cc3)c(C(=O)O)c2cc1C1CC1
InChIInChI=1S/C19H16ClNO6S/c1-21(27-28(24)25)15-9-16-14(8-13(15)10-2-3-10)17(19(22)23)18(26-16)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,22,23)(H,24,25)
InChIKeyPUPTUGLXGPHIRT-UHFFFAOYSA-N
XLogP4.83
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
CID 71258431
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
CID 142761422
CID 154303093
CID 154303093
6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran
CID 71258735
[4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid
CID 71263591
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696013
5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran
CID 71258616
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide
CID 67352752
6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696008
6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258782

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid (CID 174716724) is 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid is CN(OS(=O)O)c1cc2oc(-c3ccc(Cl)cc3)c(C(=O)O)c2cc1C1CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid?
The InChIKey is PUPTUGLXGPHIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO6S/c1-21(27-28(24)25)15-9-16-14(8-13(15)10-2-3-10)17(19(22)23)18(26-16)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid?
2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid has a molecular weight of 421.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 174716724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).