(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C21H23N3O4S — CID 16606372

IUPAC(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C21H23N3O4S/c1-14-12-18(29(22,27)28)13-19(15(14)2)23-20(25)10-7-16-5-8-17(9-6-16)24-11-3-4-21(24)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)(H2,22,27,28)/b10-7+
InChIKeyOKWIIWPUHHJFQT-JXMROGBWSA-N
MW413.50 g/mol
LogP2.73
Rot. Bonds5

About (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 16606372) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID16606372
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(S(N)(=O)=O)cc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C21H23N3O4S/c1-14-12-18(29(22,27)28)13-19(15(14)2)23-20(25)10-7-16-5-8-17(9-6-16)24-11-3-4-21(24)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)(H2,22,27,28)/b10-7+
InChIKeyOKWIIWPUHHJFQT-JXMROGBWSA-N
XLogP2.73
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 9141564
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(E)-3-(3,4-dichlorophenyl)-N-(2,3-dimethyl-5-sulfamoylphenyl)prop-2-enamide
CID 9141558
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9141685
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
(E)-N-[3-(tert-butylsulfamoyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26115841
methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(3-fluorophenyl)prop-2-enamide
CID 9141393

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 16606372) is (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is Cc1cc(S(N)(=O)=O)cc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1C.
What is the InChIKey of (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is OKWIIWPUHHJFQT-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-12-18(29(22,27)28)13-19(15(14)2)23-20(25)10-7-16-5-8-17(9-6-16)24-11-3-4-21(24)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)(H2,22,27,28)/b10-7+.
What are the key properties of (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 16606372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).