N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide

C13H16N2O3S — CID 137443192

IUPACN-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide
SMILESC#CCCC(=O)N(C)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S/c1-3-4-5-13(16)15(2)10-11-6-8-12(9-7-11)19(14,17)18/h1,6-9H,4-5,10H2,2H3,(H2,14,17,18)
InChIKeyLVWJRPQPASMHSE-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.71
Rot. Bonds5

About N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide

N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide (PubChem CID 137443192) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide.

Molecular Properties

Compound NameN-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide
PubChem CID137443192
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide
SMILESC#CCCC(=O)N(C)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S/c1-3-4-5-13(16)15(2)10-11-6-8-12(9-7-11)19(14,17)18/h1,6-9H,4-5,10H2,2H3,(H2,14,17,18)
InChIKeyLVWJRPQPASMHSE-UHFFFAOYSA-N
XLogP0.71
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide
CID 160538796
N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 146603323
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 25487197
N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
CID 94692251
N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 153465028
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-cyano-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 94688472
N-methyl-N-[(4-methylphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18114332
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
N-[(4-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfonyl-N-methylacetamide
CID 31988550
N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 60630863
2-bromo-N-[(4-ethylphenyl)methyl]-N-methyl-5-sulfamoylbenzamide
CID 34889810

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide?
The IUPAC name of N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide (CID 137443192) is N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide.
What is the SMILES notation for N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide?
The canonical SMILES for N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide is C#CCCC(=O)N(C)Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide?
The InChIKey is LVWJRPQPASMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-4-5-13(16)15(2)10-11-6-8-12(9-7-11)19(14,17)18/h1,6-9H,4-5,10H2,2H3,(H2,14,17,18).
What are the key properties of N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide?
N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide has a molecular weight of 280.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide is sourced from PubChem (CID 137443192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).