N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide

C28H23N3O4S — CID 997750

IUPACN-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
SMILESCC(=NNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H23N3O4S/c1-19(20-10-9-11-21(18-20)31-36(33,34)22-12-3-2-4-13-22)29-30-28(32)27-23-14-5-7-16-25(23)35-26-17-8-6-15-24(26)27/h2-18,27,31H,1H3,(H,30,32)
InChIKeyACFNQNGIJTWXSY-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.27
Rot. Bonds6

About N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide

N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide (PubChem CID 997750) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
PubChem CID997750
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC NameN-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
SMILESCC(=NNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H23N3O4S/c1-19(20-10-9-11-21(18-20)31-36(33,34)22-12-3-2-4-13-22)29-30-28(32)27-23-14-5-7-16-25(23)35-26-17-8-6-15-24(26)27/h2-18,27,31H,1H3,(H,30,32)
InChIKeyACFNQNGIJTWXSY-UHFFFAOYSA-N
XLogP5.27
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide (CID 997750) is N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide is CC(=NNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
The InChIKey is ACFNQNGIJTWXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-19(20-10-9-11-21(18-20)31-36(33,34)22-12-3-2-4-13-22)29-30-28(32)27-23-14-5-7-16-25(23)35-26-17-8-6-15-24(26)27/h2-18,27,31H,1H3,(H,30,32).
What are the key properties of N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 997750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).