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

C18H18N2O3S — CID 38295775

IUPACN-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-3-11-20-24(22,23)17-9-7-16(8-10-17)18(21)19-13-15-6-4-5-14(2)12-15/h1,4-10,12,20H,11,13H2,2H3,(H,19,21)
InChIKeyRQRLXGOJUOSPKX-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.84
Rot. Bonds6

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

N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 38295775) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID38295775
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-3-11-20-24(22,23)17-9-7-16(8-10-17)18(21)19-13-15-6-4-5-14(2)12-15/h1,4-10,12,20H,11,13H2,2H3,(H,19,21)
InChIKeyRQRLXGOJUOSPKX-UHFFFAOYSA-N
XLogP1.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43059176
N-[[3-(difluoromethoxy)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 49390939
4-[(3-methylphenyl)methylsulfamoyl]-N-propylbenzamide
CID 109057844
N-[(4-chlorophenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33313792
3-fluoro-N-[3-[[[4-(prop-2-ynylsulfamoyl)benzoyl]amino]methyl]phenyl]benzamide
CID 55948629
4-(dimethylsulfamoyl)-N-[(3-methylphenyl)methyl]benzamide
CID 38294565
4-(prop-2-ynylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 33322312
N-[[4-(dimethylamino)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33318428
N-[(4-phenoxyphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60618856
N-[2-(3-fluorophenyl)ethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33319345
N-tert-butyl-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060652
N-(4-methylphenyl)-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060662

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 38295775) is N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(C)c2)cc1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is RQRLXGOJUOSPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-11-20-24(22,23)17-9-7-16(8-10-17)18(21)19-13-15-6-4-5-14(2)12-15/h1,4-10,12,20H,11,13H2,2H3,(H,19,21).
What are the key properties of N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 342.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 38295775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).