N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide

C21H23N3O4S — CID 33023181

IUPACN-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1
InChIInChI=1S/C21H23N3O4S/c1-4-11-23-29(27,28)19-10-6-8-17(13-19)21(26)22-14-16-7-5-9-18(12-16)24-20(25)15(2)3/h1,5-10,12-13,15,23H,11,14H2,2-3H3,(H,22,26)(H,24,25)
InChIKeyXOESYVKHCZUBOT-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.12
Rot. Bonds8

About N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide

N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 33023181) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
PubChem CID33023181
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1
InChIInChI=1S/C21H23N3O4S/c1-4-11-23-29(27,28)19-10-6-8-17(13-19)21(26)22-14-16-7-5-9-18(12-16)24-20(25)15(2)3/h1,5-10,12-13,15,23H,11,14H2,2-3H3,(H,22,26)(H,24,25)
InChIKeyXOESYVKHCZUBOT-UHFFFAOYSA-N
XLogP2.12
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylsulfamoyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 33022275
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 33013667
3-fluoro-N-[3-[[[4-(prop-2-ynylsulfamoyl)benzoyl]amino]methyl]phenyl]benzamide
CID 55948629
N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43059176
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
N-[(2-fluorophenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27009215
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 24550323
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3-(methylsulfamoyl)benzamide
CID 17491912
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
N-(4-methylpentyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 32628850
N-[3-[[3-(benzenesulfonamido)propanoylamino]methyl]phenyl]-2-methylpropanamide
CID 33021299

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide (CID 33023181) is N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)C(C)C)c2)c1.
What is the InChIKey of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is XOESYVKHCZUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-11-23-29(27,28)19-10-6-8-17(13-19)21(26)22-14-16-7-5-9-18(12-16)24-20(25)15(2)3/h1,5-10,12-13,15,23H,11,14H2,2-3H3,(H,22,26)(H,24,25).
What are the key properties of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide?
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 413.50 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 33023181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).