4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide

C22H27N3O3S — CID 90552189

IUPAC4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCC#Cc2ccccc2N(C)C)cc1
InChIInChI=1S/C22H27N3O3S/c1-5-25(6-2)29(27,28)20-15-13-19(14-16-20)22(26)23-17-9-11-18-10-7-8-12-21(18)24(3)4/h7-8,10,12-16H,5-6,17H2,1-4H3,(H,23,26)
InChIKeyBQVDKYQAOWDBLJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.56
Rot. Bonds7

About 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide

4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide (PubChem CID 90552189) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide
PubChem CID90552189
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCC#Cc2ccccc2N(C)C)cc1
InChIInChI=1S/C22H27N3O3S/c1-5-25(6-2)29(27,28)20-15-13-19(14-16-20)22(26)23-17-9-11-18-10-7-8-12-21(18)24(3)4/h7-8,10,12-16H,5-6,17H2,1-4H3,(H,23,26)
InChIKeyBQVDKYQAOWDBLJ-UHFFFAOYSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-4-phenylbenzamide
CID 90552151
4-(diethylsulfamoyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549009
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methylbenzamide
CID 90552098
4-(diethylsulfamoyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]benzamide
CID 55725426
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]pentanamide
CID 90552073
4-(diethylsulfamoyl)-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 121111975
4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 2596785
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]quinoxaline-2-carboxamide
CID 90552242
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
4-(diethylsulfamoyl)-N-(2-phenylbutyl)benzamide
CID 43016057
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
4-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide (CID 90552189) is 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC#Cc2ccccc2N(C)C)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide?
The InChIKey is BQVDKYQAOWDBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-5-25(6-2)29(27,28)20-15-13-19(14-16-20)22(26)23-17-9-11-18-10-7-8-12-21(18)24(3)4/h7-8,10,12-16H,5-6,17H2,1-4H3,(H,23,26).
What are the key properties of 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide?
4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90552189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).