2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate

C32H24N5O5S- — CID 59435224

IUPAC2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C32H25N5O5S/c33-20-11-12-25-28(17-20)42-30-26(29(25)23-9-1-2-10-24(23)32(38)39)13-14-27(34)31(30)43(40,41)37(18-21-7-3-5-15-35-21)19-22-8-4-6-16-36-22/h1-17,34H,18-19,33H2,(H,38,39)/p-1/b34-27+
InChIKeyUJAMFCPWGXEKBC-DNGXXSEMSA-M
MW590.64 g/mol
LogP3.81
Rot. Bonds8

About 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate

2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate (PubChem CID 59435224) has the molecular formula C32H24N5O5S- and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate
PubChem CID59435224
Molecular FormulaC32H24N5O5S-
Molecular Weight590.64 g/mol
Exact Mass590.15
IUPAC Name2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C32H25N5O5S/c33-20-11-12-25-28(17-20)42-30-26(29(25)23-9-1-2-10-24(23)32(38)39)13-14-27(34)31(30)43(40,41)37(18-21-7-3-5-15-35-21)19-22-8-4-6-16-36-22/h1-17,34H,18-19,33H2,(H,38,39)/p-1/b34-27+
InChIKeyUJAMFCPWGXEKBC-DNGXXSEMSA-M
XLogP3.81
TPSA166.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
The IUPAC name of 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate (CID 59435224) is 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate.
What is the SMILES notation for 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
The canonical SMILES for 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate is [H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
The InChIKey is UJAMFCPWGXEKBC-DNGXXSEMSA-M. The full InChI is InChI=1S/C32H25N5O5S/c33-20-11-12-25-28(17-20)42-30-26(29(25)23-9-1-2-10-24(23)32(38)39)13-14-27(34)31(30)43(40,41)37(18-21-7-3-5-15-35-21)19-22-8-4-6-16-36-22/h1-17,34H,18-19,33H2,(H,38,39)/p-1/b34-27+.
What are the key properties of 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate has a molecular weight of 590.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[bis(pyridin-2-ylmethyl)sulfamoyl]-3-iminoxanthen-9-yl]benzoate is sourced from PubChem (CID 59435224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).