benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate

C23H21N3O5S — CID 140940936

IUPACbenzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate
SMILESNC(=O)c1cc(/C=C/C(=O)OCc2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIInChI=1S/C23H21N3O5S/c24-22-19(17-7-9-18(10-8-17)32(26,29)30)12-16(13-20(22)23(25)28)6-11-21(27)31-14-15-4-2-1-3-5-15/h1-13H,14,24H2,(H2,25,28)(H2,26,29,30)/b11-6+
InChIKeyCPLRRWVBQHVSCC-IZZDOVSWSA-N
MW451.50 g/mol
LogP2.44
Rot. Bonds7

About benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate

benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate (PubChem CID 140940936) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate
PubChem CID140940936
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Namebenzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate
SMILESNC(=O)c1cc(/C=C/C(=O)OCc2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIInChI=1S/C23H21N3O5S/c24-22-19(17-7-9-18(10-8-17)32(26,29)30)12-16(13-20(22)23(25)28)6-11-21(27)31-14-15-4-2-1-3-5-15/h1-13H,14,24H2,(H2,25,28)(H2,26,29,30)/b11-6+
InChIKeyCPLRRWVBQHVSCC-IZZDOVSWSA-N
XLogP2.44
TPSA155.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-3-(4-sulfamoylphenyl)benzamide
CID 135370529
2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide
CID 135370206
benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate
CID 174674557
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
(E)-3-(3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 35053594

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate (CID 140940936) is benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate is NC(=O)c1cc(/C=C/C(=O)OCc2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N.
What is the InChIKey of benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate?
The InChIKey is CPLRRWVBQHVSCC-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H21N3O5S/c24-22-19(17-7-9-18(10-8-17)32(26,29)30)12-16(13-20(22)23(25)28)6-11-21(27)31-14-15-4-2-1-3-5-15/h1-13H,14,24H2,(H2,25,28)(H2,26,29,30)/b11-6+.
What are the key properties of benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate?
benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate has a molecular weight of 451.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[4-amino-3-carbamoyl-5-(4-sulfamoylphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 140940936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).