3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide

C22H27N3O5S — CID 24544811

IUPAC3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C22H27N3O5S/c1-5-13-30-19-11-9-17(10-12-19)16-25(4)21(26)15-23-22(27)18-7-6-8-20(14-18)31(28,29)24(2)3/h5-12,14H,1,13,15-16H2,2-4H3,(H,23,27)
InChIKeyHXIDKYKZRMJNBM-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.89
Rot. Bonds10

About 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide

3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 24544811) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID24544811
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C22H27N3O5S/c1-5-13-30-19-11-9-17(10-12-19)16-25(4)21(26)15-23-22(27)18-7-6-8-20(14-18)31(28,29)24(2)3/h5-12,14H,1,13,15-16H2,2-4H3,(H,23,27)
InChIKeyHXIDKYKZRMJNBM-UHFFFAOYSA-N
XLogP1.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 18280620
N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9417539
N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9417538
N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 38551386
N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 17438069
2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 9417489
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
N-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]naphthalene-2-carboxamide
CID 24546581
2-methyl-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]furan-3-carboxamide
CID 51085765
N-[2-(4-tert-butylphenoxy)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 27861724
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide (CID 24544811) is 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide is C=CCOc1ccc(CN(C)C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is HXIDKYKZRMJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-5-13-30-19-11-9-17(10-12-19)16-25(4)21(26)15-23-22(27)18-7-6-8-20(14-18)31(28,29)24(2)3/h5-12,14H,1,13,15-16H2,2-4H3,(H,23,27).
What are the key properties of 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 24544811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).