N-(cyanomethyl)-2-propylsulfonylbenzamide

C12H14N2O3S — CID 17224796

IUPACN-(cyanomethyl)-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NCC#N
InChIInChI=1S/C12H14N2O3S/c1-2-9-18(16,17)11-6-4-3-5-10(11)12(15)14-8-7-13/h3-6H,2,8-9H2,1H3,(H,14,15)
InChIKeyMTBYPWLODUISBJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.12
Rot. Bonds5

About N-(cyanomethyl)-2-propylsulfonylbenzamide

N-(cyanomethyl)-2-propylsulfonylbenzamide (PubChem CID 17224796) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-(cyanomethyl)-2-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-propylsulfonylbenzamide
PubChem CID17224796
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-(cyanomethyl)-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NCC#N
InChIInChI=1S/C12H14N2O3S/c1-2-9-18(16,17)11-6-4-3-5-10(11)12(15)14-8-7-13/h3-6H,2,8-9H2,1H3,(H,14,15)
InChIKeyMTBYPWLODUISBJ-UHFFFAOYSA-N
XLogP1.12
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-propylsulfonylbenzoyl)amino]acetic acid
CID 119171610
3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119177464
N-(2-amino-2-methylpropyl)-2-propylsulfonylbenzamide;hydrochloride
CID 119629136
N-[2-(ethylamino)ethyl]-2-propylsulfonylbenzamide;hydrochloride
CID 119507988
2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119250169
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899
N-(3-aminobutyl)-2-propylsulfonylbenzamide
CID 119498167
N-[3-(dimethylamino)propyl]-2-propylsulfonylbenzamide
CID 17224742
N-(3-amino-2-methylpropyl)-2-propylsulfonylbenzamide
CID 119995898
N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
N-(4-acetamidophenyl)-2-propylsulfonylbenzamide
CID 17224883
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-propylsulfonylbenzamide?
The IUPAC name of N-(cyanomethyl)-2-propylsulfonylbenzamide (CID 17224796) is N-(cyanomethyl)-2-propylsulfonylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-2-propylsulfonylbenzamide?
The canonical SMILES for N-(cyanomethyl)-2-propylsulfonylbenzamide is CCCS(=O)(=O)c1ccccc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-propylsulfonylbenzamide?
The InChIKey is MTBYPWLODUISBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-9-18(16,17)11-6-4-3-5-10(11)12(15)14-8-7-13/h3-6H,2,8-9H2,1H3,(H,14,15).
What are the key properties of N-(cyanomethyl)-2-propylsulfonylbenzamide?
N-(cyanomethyl)-2-propylsulfonylbenzamide has a molecular weight of 266.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-propylsulfonylbenzamide is sourced from PubChem (CID 17224796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).