4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C39H33Cl3N2O6S2 — CID 87727103

IUPAC4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CS(=O)c3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3cccc(Cl)c23)cc1
InChIInChI=1S/C39H33Cl3N2O6S2/c40-32-19-18-30(24-34(32)42)51(47)25-52(48,49)43-22-20-35-31(21-23-50-29-16-14-28(15-17-29)39(45)46)37-33(41)12-7-13-36(37)44(35)38(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-19,24,38,43H,20-23,25H2,(H,45,46)
InChIKeyOWIKQBRNQRKKLN-UHFFFAOYSA-N
MW796.19 g/mol
LogP8.79
Rot. Bonds15

About 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 87727103) has the molecular formula C39H33Cl3N2O6S2 and a molecular weight of 796.19 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID87727103
Molecular FormulaC39H33Cl3N2O6S2
Molecular Weight796.19 g/mol
Exact Mass794.08
IUPAC Name4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CS(=O)c3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3cccc(Cl)c23)cc1
InChIInChI=1S/C39H33Cl3N2O6S2/c40-32-19-18-30(24-34(32)42)51(47)25-52(48,49)43-22-20-35-31(21-23-50-29-16-14-28(15-17-29)39(45)46)37-33(41)12-7-13-36(37)44(35)38(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-19,24,38,43H,20-23,25H2,(H,45,46)
InChIKeyOWIKQBRNQRKKLN-UHFFFAOYSA-N
XLogP8.79
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.19
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 87727103) is 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CS(=O)c3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3cccc(Cl)c23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is OWIKQBRNQRKKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl3N2O6S2/c40-32-19-18-30(24-34(32)42)51(47)25-52(48,49)43-22-20-35-31(21-23-50-29-16-14-28(15-17-29)39(45)46)37-33(41)12-7-13-36(37)44(35)38(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-19,24,38,43H,20-23,25H2,(H,45,46).
What are the key properties of 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 796.19 g/mol, XLogP of 8.79, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-4-chloro-2-[2-[(3,4-dichlorophenyl)sulfinylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 87727103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).