N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide

C25H21NO4S — CID 177460692

IUPACN-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide
SMILESC=C(C)C(=O)N(c1ccccc1C#Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H21NO4S/c1-19(2)25(27)26(31(28,29)23-17-15-22(30-3)16-18-23)24-12-8-7-11-21(24)14-13-20-9-5-4-6-10-20/h4-12,15-18H,1H2,2-3H3
InChIKeySLRQROKCWJAHJO-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.39
Rot. Bonds5

About N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide

N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide (PubChem CID 177460692) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide
PubChem CID177460692
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC NameN-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide
SMILESC=C(C)C(=O)N(c1ccccc1C#Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H21NO4S/c1-19(2)25(27)26(31(28,29)23-17-15-22(30-3)16-18-23)24-12-8-7-11-21(24)14-13-20-9-5-4-6-10-20/h4-12,15-18H,1H2,2-3H3
InChIKeySLRQROKCWJAHJO-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-N,2-dimethylprop-2-enamide
CID 154718801
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-methoxy-4-[2-[2-(2-methylprop-2-enyl)phenyl]ethynyl]benzene
CID 102406855
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
anisole;2-nitroprop-1-ene
CID 174270920
N-(4-methoxyphenyl)sulfonyl-N-[2-[(Z)-2-pyridin-4-ylethenyl]phenyl]acetamide
CID 167028467
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
CID 158970449
methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)
CID 161193971
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
N-(benzenesulfonyl)-2-methoxy-N-(4-methoxyphenyl)benzamide
CID 19204610

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide?
The IUPAC name of N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide (CID 177460692) is N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide is C=C(C)C(=O)N(c1ccccc1C#Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide?
The InChIKey is SLRQROKCWJAHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-19(2)25(27)26(31(28,29)23-17-15-22(30-3)16-18-23)24-12-8-7-11-21(24)14-13-20-9-5-4-6-10-20/h4-12,15-18H,1H2,2-3H3.
What are the key properties of N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide?
N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide has a molecular weight of 431.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)sulfonyl-2-methyl-N-[2-(2-phenylethynyl)phenyl]prop-2-enamide is sourced from PubChem (CID 177460692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).