[4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate

C29H24N2O5S — CID 6385568

IUPAC[4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O5S/c1-21-12-18-26(19-13-21)37(34,35)36-25-16-14-22(15-17-25)20-27(29(33)30-24-10-6-3-7-11-24)31-28(32)23-8-4-2-5-9-23/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20+
InChIKeyTVTHJBRBTYULRM-NHFJDJAPSA-N
MW512.59 g/mol
LogP5.17
Rot. Bonds8

About [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6385568) has the molecular formula C29H24N2O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6385568
Molecular FormulaC29H24N2O5S
Molecular Weight512.59 g/mol
Exact Mass512.14
IUPAC Name[4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O5S/c1-21-12-18-26(19-13-21)37(34,35)36-25-16-14-22(15-17-25)20-27(29(33)30-24-10-6-3-7-11-24)31-28(32)23-8-4-2-5-9-23/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20+
InChIKeyTVTHJBRBTYULRM-NHFJDJAPSA-N
XLogP5.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-Formylphenyl 4-(acetylamino)benzenesulfonate
CID 1714280
2-(Anilinocarbonyl)phenyl benzenesulfonate
CID 1616767
4-{[(3-hydroxyphenyl)amino]sulfonyl}-N-phenylbenzamide
CID 2221592
(E)-2-benzamido-3-(4-(tosyloxy)phenyl)acrylic acid
CID 5730039
Toluene-4-sulfonic acid 4-[(E)-2-benzoylamino-2-(4-methoxy-phenylcarbamoyl)-vinyl]-phenyl ester
CID 6372719
4-{(E)-2-Acetylamino-3-[4-(toluene-4-sulfonyloxy)-phenyl]-acryloylamino}-benzoic acid
CID 6355326
[4-(Cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045882
[4-(Naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155516093
[4-[(4-Chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate
CID 155527208
[4-(Naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155559809
[4-(Naphthalene-2-carbonylamino)phenyl] benzenesulfonate
CID 155564260
(3-Cyanophenyl) 4-[(3-methylbenzoyl)amino]benzenesulfonate
CID 162652460

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate (CID 6385568) is [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is TVTHJBRBTYULRM-NHFJDJAPSA-N. The full InChI is InChI=1S/C29H24N2O5S/c1-21-12-18-26(19-13-21)37(34,35)36-25-16-14-22(15-17-25)20-27(29(33)30-24-10-6-3-7-11-24)31-28(32)23-8-4-2-5-9-23/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20+.
What are the key properties of [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 512.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-anilino-2-benzamido-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6385568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).