2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide

C20H23ClN2O4S — CID 132667029

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
SMILESC=CCOc1ccc(NC(=O)C(C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-5-12-27-18-10-7-16(8-11-18)22-20(24)15(3)23(28(4,25)26)17-9-6-14(2)19(21)13-17/h5-11,13,15H,1,12H2,2-4H3,(H,22,24)
InChIKeyJIVSPQYIJIIMHX-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.01
Rot. Bonds8

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide (PubChem CID 132667029) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
PubChem CID132667029
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
SMILESC=CCOc1ccc(NC(=O)C(C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-5-12-27-18-10-7-16(8-11-18)22-20(24)15(3)23(28(4,25)26)17-9-6-14(2)19(21)13-17/h5-11,13,15H,1,12H2,2-4H3,(H,22,24)
InChIKeyJIVSPQYIJIIMHX-UHFFFAOYSA-N
XLogP4.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
CID 132663564
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 125078154
(2S)-N-(4-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1321192
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 1333959
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252039

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide (CID 132667029) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide is C=CCOc1ccc(NC(=O)C(C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide?
The InChIKey is JIVSPQYIJIIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-5-12-27-18-10-7-16(8-11-18)22-20(24)15(3)23(28(4,25)26)17-9-6-14(2)19(21)13-17/h5-11,13,15H,1,12H2,2-4H3,(H,22,24).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide has a molecular weight of 422.93 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide is sourced from PubChem (CID 132667029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).