N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H26N4O4S — CID 51059561

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O4S/c1-18-9-15-22(16-10-18)34(32,33)28-27-25(31)23(26-24(30)20-7-5-4-6-8-20)17-19-11-13-21(14-12-19)29(2)3/h4-17,28H,1-3H3,(H,26,30)(H,27,31)/b23-17-
InChIKeyAMJJBQHBKQNWJS-QJOMJCCJSA-N
MW478.57 g/mol
LogP2.84
Rot. Bonds8

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 51059561) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID51059561
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O4S/c1-18-9-15-22(16-10-18)34(32,33)28-27-25(31)23(26-24(30)20-7-5-4-6-8-20)17-19-11-13-21(14-12-19)29(2)3/h4-17,28H,1-3H3,(H,26,30)(H,27,31)/b23-17-
InChIKeyAMJJBQHBKQNWJS-QJOMJCCJSA-N
XLogP2.84
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-(2-tert-butylhydrazinyl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6513226
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2882258
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
CID 6109488
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1100500
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[(E)-3-(dimethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6244466

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 51059561) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(S(=O)(=O)NNC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AMJJBQHBKQNWJS-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-18-9-15-22(16-10-18)34(32,33)28-27-25(31)23(26-24(30)20-7-5-4-6-8-20)17-19-11-13-21(14-12-19)29(2)3/h4-17,28H,1-3H3,(H,26,30)(H,27,31)/b23-17-.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 51059561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).