4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid

C25H25NO4S — CID 23378603

IUPAC4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid
SMILESCc1ccc(N(C(C)C)S(=O)(=O)c2ccccc2)c(/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H25NO4S/c1-18(2)26(31(29,30)23-7-5-4-6-8-23)24-16-9-19(3)17-22(24)15-12-20-10-13-21(14-11-20)25(27)28/h4-18H,1-3H3,(H,27,28)/b15-12+
InChIKeyDIWXKHOQTHKWIJ-NTCAYCPXSA-N
MW435.55 g/mol
LogP5.47
Rot. Bonds7

About 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid

4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid (PubChem CID 23378603) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid
PubChem CID23378603
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid
SMILESCc1ccc(N(C(C)C)S(=O)(=O)c2ccccc2)c(/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H25NO4S/c1-18(2)26(31(29,30)23-7-5-4-6-8-23)24-16-9-19(3)17-22(24)15-12-20-10-13-21(14-11-20)25(27)28/h4-18H,1-3H3,(H,27,28)/b15-12+
InChIKeyDIWXKHOQTHKWIJ-NTCAYCPXSA-N
XLogP5.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 12017709
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
CID 174874153
3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
CID 141001980
4-[2-[benzenesulfonyl(fluoro)amino]ethenyl]benzoic acid
CID 173201647
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
benzoic acid;4-methylbenzoic acid
CID 71272637
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
CID 70083784
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid (CID 23378603) is 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid is Cc1ccc(N(C(C)C)S(=O)(=O)c2ccccc2)c(/C=C/c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid?
The InChIKey is DIWXKHOQTHKWIJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-18(2)26(31(29,30)23-7-5-4-6-8-23)24-16-9-19(3)17-22(24)15-12-20-10-13-21(14-11-20)25(27)28/h4-18H,1-3H3,(H,27,28)/b15-12+.
What are the key properties of 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid?
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid has a molecular weight of 435.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 23378603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).