phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate

C25H23NO4S — CID 101383030

IUPACphenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate
SMILESC=C/C=C(/C(=O)Oc1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H23NO4S/c1-3-10-23(25(27)30-21-13-8-5-9-14-21)24(20-11-6-4-7-12-20)26-31(28,29)22-17-15-19(2)16-18-22/h3-18,24,26H,1H2,2H3/b23-10+
InChIKeyXJBUIFCTVKCDLN-AUEPDCJTSA-N
MW433.53 g/mol
LogP4.73
Rot. Bonds8

About phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate

phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate (PubChem CID 101383030) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate.

Molecular Properties

Compound Namephenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate
PubChem CID101383030
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Namephenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate
SMILESC=C/C=C(/C(=O)Oc1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H23NO4S/c1-3-10-23(25(27)30-21-13-8-5-9-14-21)24(20-11-6-4-7-12-20)26-31(28,29)22-17-15-19(2)16-18-22/h3-18,24,26H,1H2,2H3/b23-10+
InChIKeyXJBUIFCTVKCDLN-AUEPDCJTSA-N
XLogP4.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102465480
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-[(Z)-2-(4-methoxybenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844305
4-methyl-N-(2,3,3-trifluoro-1-phenylprop-2-enyl)benzenesulfonamide
CID 102415816
ethylsulfanyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67587191
methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 24812919
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate
CID 101383023
N-[(Z)-2-(4-chlorobenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844306

Frequently Asked Questions

What is the IUPAC name of phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate?
The IUPAC name of phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate (CID 101383030) is phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate.
What is the SMILES notation for phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate?
The canonical SMILES for phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate is C=C/C=C(/C(=O)Oc1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate?
The InChIKey is XJBUIFCTVKCDLN-AUEPDCJTSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-3-10-23(25(27)30-21-13-8-5-9-14-21)24(20-11-6-4-7-12-20)26-31(28,29)22-17-15-19(2)16-18-22/h3-18,24,26H,1H2,2H3/b23-10+.
What are the key properties of phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate?
phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate has a molecular weight of 433.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate is sourced from PubChem (CID 101383030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).