N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide

C21H16N2O6S — CID 24989954

IUPACN-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N2O6S/c24-19-11-4-15(5-12-19)6-13-21(25)16-7-9-17(10-8-16)22-30(28,29)20-3-1-2-18(14-20)23(26)27/h1-14,22,24H/b13-6+
InChIKeyFHJLTHIXEFASGQ-AWNIVKPZSA-N
MW424.43 g/mol
LogP4.00
Rot. Bonds7

About N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide

N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 24989954) has the molecular formula C21H16N2O6S and a molecular weight of 424.43 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID24989954
Molecular FormulaC21H16N2O6S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC NameN-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N2O6S/c24-19-11-4-15(5-12-19)6-13-21(25)16-7-9-17(10-8-16)22-30(28,29)20-3-1-2-18(14-20)23(26)27/h1-14,22,24H/b13-6+
InChIKeyFHJLTHIXEFASGQ-AWNIVKPZSA-N
XLogP4.00
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660595
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 3563698
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide (CID 24989954) is N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide is O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is FHJLTHIXEFASGQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H16N2O6S/c24-19-11-4-15(5-12-19)6-13-21(25)16-7-9-17(10-8-16)22-30(28,29)20-3-1-2-18(14-20)23(26)27/h1-14,22,24H/b13-6+.
What are the key properties of N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide?
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 424.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24989954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).