N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide

C14H18N4O4S — CID 108924285

IUPACN-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCCNC(=O)CC#N)cc1
InChIInChI=1S/C14H18N4O4S/c1-23(21,22)18-12-5-3-11(4-6-12)14(20)17-10-2-9-16-13(19)7-8-15/h3-6,18H,2,7,9-10H2,1H3,(H,16,19)(H,17,20)
InChIKeyGHGJAMHBYDZQDW-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.21
Rot. Bonds8

About N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide

N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide (PubChem CID 108924285) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
PubChem CID108924285
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCCNC(=O)CC#N)cc1
InChIInChI=1S/C14H18N4O4S/c1-23(21,22)18-12-5-3-11(4-6-12)14(20)17-10-2-9-16-13(19)7-8-15/h3-6,18H,2,7,9-10H2,1H3,(H,16,19)(H,17,20)
InChIKeyGHGJAMHBYDZQDW-UHFFFAOYSA-N
XLogP0.21
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932294
4-(methanesulfonamido)-N-[3-(2-methylpropoxy)propyl]benzamide
CID 32647614
4-(methanesulfonamido)-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108540772
N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide
CID 108924260
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
N-[4-(4-fluorophenoxy)butyl]-4-(methanesulfonamido)benzamide
CID 42123150
N-[2-(4-chlorophenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 42064223
4-(methanesulfonamido)-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 108540785
N-(2-bromoprop-2-enyl)-4-(methanesulfonamido)benzamide
CID 47438805
2-cyano-N-[3-(methanesulfonamido)-4-methylphenyl]acetamide
CID 168520574
4-(methanesulfonamido)-N-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethyl]benzamide
CID 67936136

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide (CID 108924285) is N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)NCCCNC(=O)CC#N)cc1.
What is the InChIKey of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide?
The InChIKey is GHGJAMHBYDZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-23(21,22)18-12-5-3-11(4-6-12)14(20)17-10-2-9-16-13(19)7-8-15/h3-6,18H,2,7,9-10H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide?
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide has a molecular weight of 338.39 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 108924285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).