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

C26H22ClFN3O4S- — CID 86696008

IUPAC6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(Cl)c3)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C26H23ClFN3O4S/c1-30-26(32)24-19-11-18(15-3-4-15)22(12-23(19)35-25(24)16-5-7-17(28)8-6-16)31(36(33)34)13-14-2-9-21(29)20(27)10-14/h2,5-12,15H,3-4,13,29H2,1H3,(H,30,32)(H,33,34)/p-1
InChIKeyFBPYLXZOTLFVOZ-UHFFFAOYSA-M
MW527.00 g/mol
LogP5.51
Rot. Bonds7

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

6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 86696008) has the molecular formula C26H22ClFN3O4S- and a molecular weight of 527.00 g/mol. Its IUPAC name is 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

Compound Name6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
PubChem CID86696008
Molecular FormulaC26H22ClFN3O4S-
Molecular Weight527.00 g/mol
Exact Mass526.10
IUPAC Name6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(Cl)c3)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C26H23ClFN3O4S/c1-30-26(32)24-19-11-18(15-3-4-15)22(12-23(19)35-25(24)16-5-7-17(28)8-6-16)31(36(33)34)13-14-2-9-21(29)20(27)10-14/h2,5-12,15H,3-4,13,29H2,1H3,(H,30,32)(H,33,34)/p-1
InChIKeyFBPYLXZOTLFVOZ-UHFFFAOYSA-M
XLogP5.51
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-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-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696013
2-(4-chlorophenyl)-5-cyclopropyl-6-[(3-fluoro-4-hydroxyphenyl)methyl-sulfinatoamino]-3-(methylcarbamoyl)-1-benzofuran
CID 71258431
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
6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696061
5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinatoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 71258611
7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 71258540
6-[[4-bromo-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258632
5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 71258612
5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran
CID 71258616
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-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258782

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
The IUPAC name of 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 86696008) is 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.
What is the SMILES notation for 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
The canonical SMILES for 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(Cl)c3)S(=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
The InChIKey is FBPYLXZOTLFVOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23ClFN3O4S/c1-30-26(32)24-19-11-18(15-3-4-15)22(12-23(19)35-25(24)16-5-7-17(28)8-6-16)31(36(33)34)13-14-2-9-21(29)20(27)10-14/h2,5-12,15H,3-4,13,29H2,1H3,(H,30,32)(H,33,34)/p-1.
What are the key properties of 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 527.00 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-3-chlorophenyl)methyl-sulfinatoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 86696008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).