N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide

C12H16N2O3S2 — CID 90513206

IUPACN-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C12H16N2O3S2/c1-18-11-5-3-4-10(6-11)13-12(15)9-7-14(8-9)19(2,16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyCFCVFPZLAMNCOF-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.24
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide

N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513206) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513206
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC NameN-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C12H16N2O3S2/c1-18-11-5-3-4-10(6-11)13-12(15)9-7-14(8-9)19(2,16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyCFCVFPZLAMNCOF-UHFFFAOYSA-N
XLogP1.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641615
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641782
N-(3,5-dichlorophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513205
N-(3-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26086762
6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907847
1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide
CID 90513272
1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 20856442
N-(3-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168195

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide (CID 90513206) is N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide is CSc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is CFCVFPZLAMNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-18-11-5-3-4-10(6-11)13-12(15)9-7-14(8-9)19(2,16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide?
N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 300.41 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).