N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide

C21H22N2O4S — CID 38551386

IUPACN-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OCC=C)cc2)c1
InChIInChI=1S/C21H22N2O4S/c1-4-13-22-28(25,26)20-8-6-7-18(15-20)21(24)23(3)16-17-9-11-19(12-10-17)27-14-5-2/h1,5-12,15,22H,2,13-14,16H2,3H3
InChIKeySDIJEVGVYLNXQT-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.44
Rot. Bonds9

About N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide

N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 38551386) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
PubChem CID38551386
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OCC=C)cc2)c1
InChIInChI=1S/C21H22N2O4S/c1-4-13-22-28(25,26)20-8-6-7-18(15-20)21(24)23(3)16-17-9-11-19(12-10-17)27-14-5-2/h1,5-12,15,22H,2,13-14,16H2,3H3
InChIKeySDIJEVGVYLNXQT-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 51270481
N-[(4-ethylphenyl)methyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 31542031
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 27034051
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 38551118
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 8966476
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 24545003
3-(dimethylsulfamoyl)-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 24544811
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 31661125
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 55348807
N-methyl-3-(prop-2-ynylsulfamoyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 134008758
N,N-dipropyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 38550193
N-[(4-methoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 39972148

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide (CID 38551386) is N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OCC=C)cc2)c1.
What is the InChIKey of N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is SDIJEVGVYLNXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-13-22-28(25,26)20-8-6-7-18(15-20)21(24)23(3)16-17-9-11-19(12-10-17)27-14-5-2/h1,5-12,15,22H,2,13-14,16H2,3H3.
What are the key properties of N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 398.48 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 38551386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).