N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide

C12H13N3O3S — CID 90513246

IUPACN-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C12H13N3O3S/c1-19(17,18)15-7-10(8-15)12(16)14-11-4-2-9(6-13)3-5-11/h2-5,10H,7-8H2,1H3,(H,14,16)
InChIKeyOYHJYPCBWLJJQB-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.39
Rot. Bonds3

About N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide

N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513246) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513246
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C12H13N3O3S/c1-19(17,18)15-7-10(8-15)12(16)14-11-4-2-9(6-13)3-5-11/h2-5,10H,7-8H2,1H3,(H,14,16)
InChIKeyOYHJYPCBWLJJQB-UHFFFAOYSA-N
XLogP0.39
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90513134
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
1-methylsulfonyl-N-(4-morpholin-4-ylphenyl)azetidine-3-carboxamide
CID 90513233
N-(3,5-dichlorophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513205
N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50946331
1-(4-tert-butylphenyl)sulfonyl-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 26289870
N-(4-cyanophenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630510
N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513127
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
N-(4-cyanophenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26687484
N-(4-acetamidophenyl)-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513573
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 113008844

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide (CID 90513246) is N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2ccc(C#N)cc2)C1.
What is the InChIKey of N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is OYHJYPCBWLJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-19(17,18)15-7-10(8-15)12(16)14-11-4-2-9(6-13)3-5-11/h2-5,10H,7-8H2,1H3,(H,14,16).
What are the key properties of N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide?
N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).