2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran

C26H21ClFN2O5S- — CID 71258431

IUPAC2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(Cc3ccc(O)c(F)c3)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C26H22ClFN2O5S/c1-29-26(32)24-19-11-18(15-3-4-15)21(12-23(19)35-25(24)16-5-7-17(27)8-6-16)30(36(33)34)13-14-2-9-22(31)20(28)10-14/h2,5-12,15,31H,3-4,13H2,1H3,(H,29,32)(H,33,34)/p-1
InChIKeyYVIZGDODWXWBJT-UHFFFAOYSA-M
MW527.98 g/mol
LogP5.64
Rot. Bonds7

About 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran

2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258431) has the molecular formula C26H21ClFN2O5S- and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
PubChem CID71258431
Molecular FormulaC26H21ClFN2O5S-
Molecular Weight527.98 g/mol
Exact Mass527.08
IUPAC Name2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(Cc3ccc(O)c(F)c3)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C26H22ClFN2O5S/c1-29-26(32)24-19-11-18(15-3-4-15)21(12-23(19)35-25(24)16-5-7-17(27)8-6-16)30(36(33)34)13-14-2-9-22(31)20(28)10-14/h2,5-12,15,31H,3-4,13H2,1H3,(H,29,32)(H,33,34)/p-1
InChIKeyYVIZGDODWXWBJT-UHFFFAOYSA-M
XLogP5.64
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696008
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258762
6-[[4-amino-3-(difluoromethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696017
5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 71258612
6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran
CID 71258735
6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 67352490
6-[[4-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 89407483
CID 154303093
CID 154303093
[4-[[2-[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
CID 67354757
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
2-(4-chlorophenyl)-5-cyclopropyl-6-[methyl(sulfinooxy)amino]-1-benzofuran-3-carboxylic acid
CID 174716724
5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran
CID 122573171

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran?
The IUPAC name of 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran (CID 71258431) is 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran.
What is the SMILES notation for 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran?
The canonical SMILES for 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(Cc3ccc(O)c(F)c3)S(=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran?
The InChIKey is YVIZGDODWXWBJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22ClFN2O5S/c1-29-26(32)24-19-11-18(15-3-4-15)21(12-23(19)35-25(24)16-5-7-17(27)8-6-16)30(36(33)34)13-14-2-9-22(31)20(28)10-14/h2,5-12,15,31H,3-4,13H2,1H3,(H,29,32)(H,33,34)/p-1.
What are the key properties of 2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran?
2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 527.98 g/mol, XLogP of 5.64, 7 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-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).