N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide

C12H15N3O4S — CID 90513266

IUPACN-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccccc2C(N)=O)C1
InChIInChI=1S/C12H15N3O4S/c1-20(18,19)15-6-8(7-15)12(17)14-10-5-3-2-4-9(10)11(13)16/h2-5,8H,6-7H2,1H3,(H2,13,16)(H,14,17)
InChIKeyKXCNQIPCLKUSPR-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.38
Rot. Bonds4

About N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide

N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513266) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513266
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccccc2C(N)=O)C1
InChIInChI=1S/C12H15N3O4S/c1-20(18,19)15-6-8(7-15)12(17)14-10-5-3-2-4-9(10)11(13)16/h2-5,8H,6-7H2,1H3,(H2,13,16)(H,14,17)
InChIKeyKXCNQIPCLKUSPR-UHFFFAOYSA-N
XLogP-0.38
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2-carbamoylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401166
1-methylsulfonyl-N-[2-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 90513254
(3S)-1-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 33170416
1-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43040978
N-(2,5-dichlorophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513146
N-(2-methylquinolin-5-yl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513237
(3S)-N-(2-carbamoylphenyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 40965754
(3R)-N-(3-carbamoyl-2-methylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 95875581
N-(2-carbamoylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082354
N-[2-(2-methoxyethylcarbamoyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132657722
N-(2-carbamoylphenyl)-1-[(2-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28577038
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide (CID 90513266) is N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C(N)=O)C1.
What is the InChIKey of N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is KXCNQIPCLKUSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-20(18,19)15-6-8(7-15)12(17)14-10-5-3-2-4-9(10)11(13)16/h2-5,8H,6-7H2,1H3,(H2,13,16)(H,14,17).
What are the key properties of N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 297.34 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoylphenyl)-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).