3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide

C21H18N2O5S — CID 68660595

IUPAC3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)cc2)c1
InChIInChI=1S/C21H18N2O5S/c22-16-2-1-3-18(13-16)29(27,28)23-17-8-6-15(7-9-17)19(24)10-4-14-5-11-20(25)21(26)12-14/h1-13,23,25-26H,22H2
InChIKeyBXIPKHFBKWXCOI-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.38
Rot. Bonds6

About 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide

3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 68660595) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID68660595
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)cc2)c1
InChIInChI=1S/C21H18N2O5S/c22-16-2-1-3-18(13-16)29(27,28)23-17-8-6-15(7-9-17)19(24)10-4-14-5-11-20(25)21(26)12-14/h1-13,23,25-26H,22H2
InChIKeyBXIPKHFBKWXCOI-UHFFFAOYSA-N
XLogP3.38
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10819051
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
CID 24989954
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573937
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
N-[4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]phenyl]benzenesulfonamide
CID 6366416
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10700336
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide
CID 53392991
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxamide
CID 53324776

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 68660595) is 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)cc2)c1.
What is the InChIKey of 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is BXIPKHFBKWXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c22-16-2-1-3-18(13-16)29(27,28)23-17-8-6-15(7-9-17)19(24)10-4-14-5-11-20(25)21(26)12-14/h1-13,23,25-26H,22H2.
What are the key properties of 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 410.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68660595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).