N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide

C31H25N3O3S — CID 92648433

IUPACN-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H25N3O3S/c1-2-20-34(38(36,37)27-12-4-3-5-13-27)26-18-16-23(17-19-26)31(35)33-32-22-30-28-14-8-6-10-24(28)21-25-11-7-9-15-29(25)30/h2-19,21-22H,1,20H2,(H,33,35)/b32-22-
InChIKeyIKOZXGLPLICKBU-JDCMOKTRSA-N
MW519.63 g/mol
LogP6.14
Rot. Bonds8

About N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide

N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide (PubChem CID 92648433) has the molecular formula C31H25N3O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide
PubChem CID92648433
Molecular FormulaC31H25N3O3S
Molecular Weight519.63 g/mol
Exact Mass519.16
IUPAC NameN-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H25N3O3S/c1-2-20-34(38(36,37)27-12-4-3-5-13-27)26-18-16-23(17-19-26)31(35)33-32-22-30-28-14-8-6-10-24(28)21-25-11-7-9-15-29(25)30/h2-19,21-22H,1,20H2,(H,33,35)/b32-22-
InChIKeyIKOZXGLPLICKBU-JDCMOKTRSA-N
XLogP6.14
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide?
The IUPAC name of N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide (CID 92648433) is N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide.
What is the SMILES notation for N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide?
The canonical SMILES for N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide is C=CCN(c1ccc(C(=O)N/N=C\c2c3ccccc3cc3ccccc23)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide?
The InChIKey is IKOZXGLPLICKBU-JDCMOKTRSA-N. The full InChI is InChI=1S/C31H25N3O3S/c1-2-20-34(38(36,37)27-12-4-3-5-13-27)26-18-16-23(17-19-26)31(35)33-32-22-30-28-14-8-6-10-24(28)21-25-11-7-9-15-29(25)30/h2-19,21-22H,1,20H2,(H,33,35)/b32-22-.
What are the key properties of N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide?
N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide has a molecular weight of 519.63 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(prop-2-enyl)amino]benzamide is sourced from PubChem (CID 92648433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).