1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide

C14H18N2O3S2 — CID 90513272

IUPAC1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide
SMILESCSc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1
InChIInChI=1S/C14H18N2O3S2/c1-20-12-4-2-11(3-5-12)15-14(17)10-8-16(9-10)21(18,19)13-6-7-13/h2-5,10,13H,6-9H2,1H3,(H,15,17)
InChIKeyJRALTOXQGZCDNS-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.77
Rot. Bonds5

About 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide

1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide (PubChem CID 90513272) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide
PubChem CID90513272
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide
SMILESCSc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1
InChIInChI=1S/C14H18N2O3S2/c1-20-12-4-2-11(3-5-12)15-14(17)10-8-16(9-10)21(18,19)13-6-7-13/h2-5,10,13H,6-9H2,1H3,(H,15,17)
InChIKeyJRALTOXQGZCDNS-UHFFFAOYSA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513573
1-cyclopropylsulfonyl-N-(3,4-dimethylphenyl)azetidine-3-carboxamide
CID 90513450
N-[4-(acetylsulfamoyl)phenyl]-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513431
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
4-amino-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 60847909
N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide
CID 115150357
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513206
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
N-(4-methylsulfanylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46602451
1-(2-cyanophenyl)sulfonyl-N-(4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 9180398

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide?
The IUPAC name of 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide (CID 90513272) is 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide is CSc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1.
What is the InChIKey of 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide?
The InChIKey is JRALTOXQGZCDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-20-12-4-2-11(3-5-12)15-14(17)10-8-16(9-10)21(18,19)13-6-7-13/h2-5,10,13H,6-9H2,1H3,(H,15,17).
What are the key properties of 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide?
1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 90513272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).