2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid

C29H23N3O9S2 — CID 123377503

IUPAC2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid
SMILESN#Cc1ccccc1CS(=O)(=O)Nc1ccc(C(=O)O)c(OC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2O)c1
InChIInChI=1S/C29H23N3O9S2/c30-16-20-8-4-5-9-21(20)18-43(39,40)32-23-11-13-25(28(34)35)27(15-23)41-29(36)24-12-10-22(14-26(24)33)31-42(37,38)17-19-6-2-1-3-7-19/h1-15,31-33H,17-18H2,(H,34,35)
InChIKeyLJYCBRIQSLBSRY-UHFFFAOYSA-N
MW621.65 g/mol
LogP4.07
Rot. Bonds11

About 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid

2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid (PubChem CID 123377503) has the molecular formula C29H23N3O9S2 and a molecular weight of 621.65 g/mol. Its IUPAC name is 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid
PubChem CID123377503
Molecular FormulaC29H23N3O9S2
Molecular Weight621.65 g/mol
Exact Mass621.09
IUPAC Name2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid
SMILESN#Cc1ccccc1CS(=O)(=O)Nc1ccc(C(=O)O)c(OC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2O)c1
InChIInChI=1S/C29H23N3O9S2/c30-16-20-8-4-5-9-21(20)18-43(39,40)32-23-11-13-25(28(34)35)27(15-23)41-29(36)24-12-10-22(14-26(24)33)31-42(37,38)17-19-6-2-1-3-7-19/h1-15,31-33H,17-18H2,(H,34,35)
InChIKeyLJYCBRIQSLBSRY-UHFFFAOYSA-N
XLogP4.07
TPSA199.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.65
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid (CID 123377503) is 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid is N#Cc1ccccc1CS(=O)(=O)Nc1ccc(C(=O)O)c(OC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2O)c1.
What is the InChIKey of 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid?
The InChIKey is LJYCBRIQSLBSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O9S2/c30-16-20-8-4-5-9-21(20)18-43(39,40)32-23-11-13-25(28(34)35)27(15-23)41-29(36)24-12-10-22(14-26(24)33)31-42(37,38)17-19-6-2-1-3-7-19/h1-15,31-33H,17-18H2,(H,34,35).
What are the key properties of 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid?
2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid has a molecular weight of 621.65 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid is sourced from PubChem (CID 123377503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).