3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

C22H25N3O6S — CID 55958187

IUPAC3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H25N3O6S/c1-5-16-7-6-8-17(13-16)24-21(26)15-25(2)22(27)11-12-23-32(28,29)18-9-10-19(30-3)20(14-18)31-4/h1,6-10,13-14,23H,11-12,15H2,2-4H3,(H,24,26)
InChIKeyHPGWTKMHCRYUBU-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.45
Rot. Bonds10

About 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 55958187) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID55958187
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H25N3O6S/c1-5-16-7-6-8-17(13-16)24-21(26)15-25(2)22(27)11-12-23-32(28,29)18-9-10-19(30-3)20(14-18)31-4/h1,6-10,13-14,23H,11-12,15H2,2-4H3,(H,24,26)
InChIKeyHPGWTKMHCRYUBU-UHFFFAOYSA-N
XLogP1.45
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55960611
3-[(3-acetylphenyl)sulfonylamino]-N-(3-ethynylphenyl)propanamide
CID 36673402
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
3-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 27793241
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
N-(3-acetamido-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 55845943
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 55362076
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
CID 55957168
2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171293

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (CID 55958187) is 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is C#Cc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is HPGWTKMHCRYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-5-16-7-6-8-17(13-16)24-21(26)15-25(2)22(27)11-12-23-32(28,29)18-9-10-19(30-3)20(14-18)31-4/h1,6-10,13-14,23H,11-12,15H2,2-4H3,(H,24,26).
What are the key properties of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 459.52 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 55958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).