4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide

C21H23N3O5S — CID 55362498

IUPAC4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide
SMILESC#CCNC(=O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-14-22-20(25)13-15-23-21(26)16-5-7-17(8-6-16)24-30(27,28)19-11-9-18(10-12-19)29-4-2/h1,5-12,24H,4,13-15H2,2H3,(H,22,25)(H,23,26)
InChIKeyJOXWEKVAVRSNOP-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.76
Rot. Bonds10

About 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide

4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide (PubChem CID 55362498) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide
PubChem CID55362498
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide
SMILESC#CCNC(=O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-14-22-20(25)13-15-23-21(26)16-5-7-17(8-6-16)24-30(27,28)19-11-9-18(10-12-19)29-4-2/h1,5-12,24H,4,13-15H2,2H3,(H,22,25)(H,23,26)
InChIKeyJOXWEKVAVRSNOP-UHFFFAOYSA-N
XLogP1.76
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109760
N-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 4853767
4-[(4-methoxyphenyl)sulfamoyl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 49396012
N-[2-(cyclohexanecarbonylamino)ethyl]-4-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 55854015
4-[(4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 9419122
4-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829034
4-[(4-ethoxyphenyl)sulfamoyl]-N-piperidin-1-ylbenzamide
CID 9271299
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
N-[[4-(ethoxymethyl)phenyl]methyl]-4-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 30874214
4-[(4-ethoxyphenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43018756
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 26775955
4-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26871354

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide?
The IUPAC name of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide (CID 55362498) is 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide.
What is the SMILES notation for 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide?
The canonical SMILES for 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide is C#CCNC(=O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide?
The InChIKey is JOXWEKVAVRSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-14-22-20(25)13-15-23-21(26)16-5-7-17(8-6-16)24-30(27,28)19-11-9-18(10-12-19)29-4-2/h1,5-12,24H,4,13-15H2,2H3,(H,22,25)(H,23,26).
What are the key properties of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide?
4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide has a molecular weight of 429.50 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)sulfonylamino]-N-[3-oxo-3-(prop-2-ynylamino)propyl]benzamide is sourced from PubChem (CID 55362498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).