6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran

C26H23BCl2N2O6S — CID 71258735

IUPAC6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(CN(c3ccc(B(O)O)c(Cl)c3)S(=O)O)c(C3CC3)cc12
InChIInChI=1S/C26H23BCl2N2O6S/c1-30-26(32)24-20-12-19(14-2-3-14)16(10-23(20)37-25(24)15-4-6-17(28)7-5-15)13-31(38(35)36)18-8-9-21(27(33)34)22(29)11-18/h4-12,14,33-34H,2-3,13H2,1H3,(H,30,32)(H,35,36)
InChIKeyKFXQUZASAVDQLP-UHFFFAOYSA-N
MW573.26 g/mol
LogP4.47
Rot. Bonds8

About 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran

6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258735) has the molecular formula C26H23BCl2N2O6S and a molecular weight of 573.26 g/mol. Its IUPAC name is 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

Compound Name6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran
PubChem CID71258735
Molecular FormulaC26H23BCl2N2O6S
Molecular Weight573.26 g/mol
Exact Mass572.07
IUPAC Name6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(CN(c3ccc(B(O)O)c(Cl)c3)S(=O)O)c(C3CC3)cc12
InChIInChI=1S/C26H23BCl2N2O6S/c1-30-26(32)24-20-12-19(14-2-3-14)16(10-23(20)37-25(24)15-4-6-17(28)7-5-15)13-31(38(35)36)18-8-9-21(27(33)34)22(29)11-18/h4-12,14,33-34H,2-3,13H2,1H3,(H,30,32)(H,35,36)
InChIKeyKFXQUZASAVDQLP-UHFFFAOYSA-N
XLogP4.47
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.26
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-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-(2-borono-2-chloroethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 89407483
6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696059
6-[(4-bromo-3-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258323
6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 67352490
6-[(4-bromo-3-fluoro-5-methoxycarbonyl-N-sulfinoanilino)methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258358
5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran
CID 71258739
[4-[[2-[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
CID 67354757
[4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid
CID 67352852
[4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid
CID 71263591
2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
CID 71258431
CID 154303093
CID 154303093
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
CID 67353909

Frequently Asked Questions

What is the IUPAC name of 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran?
The IUPAC name of 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran (CID 71258735) is 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran.
What is the SMILES notation for 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran?
The canonical SMILES for 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(CN(c3ccc(B(O)O)c(Cl)c3)S(=O)O)c(C3CC3)cc12.
What is the InChIKey of 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran?
The InChIKey is KFXQUZASAVDQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BCl2N2O6S/c1-30-26(32)24-20-12-19(14-2-3-14)16(10-23(20)37-25(24)15-4-6-17(28)7-5-15)13-31(38(35)36)18-8-9-21(27(33)34)22(29)11-18/h4-12,14,33-34H,2-3,13H2,1H3,(H,30,32)(H,35,36).
What are the key properties of 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran?
6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 573.26 g/mol, XLogP of 4.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).