N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide

C13H17ClN2O3S2 — CID 122159559

IUPACN-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1Cl
InChIInChI=1S/C13H17ClN2O3S2/c1-20-12-4-3-9(7-11(12)14)15-13(17)16-6-5-10(8-16)21(2,18)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyZWVDFUJRWNNOHH-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.71
Rot. Bonds3

About N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide

N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide (PubChem CID 122159559) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
PubChem CID122159559
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC NameN-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1Cl
InChIInChI=1S/C13H17ClN2O3S2/c1-20-12-4-3-9(7-11(12)14)15-13(17)16-6-5-10(8-16)21(2,18)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyZWVDFUJRWNNOHH-UHFFFAOYSA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
N-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylsulfonylacetamide
CID 122144774
(3S)-3-methylsulfonyl-N-(1-propylindol-6-yl)pyrrolidine-1-carboxamide
CID 125141718
1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 71864855
N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxamide
CID 90589813
(3R)-3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 97427307
2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976871
N-(3-chloro-4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 119317112
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275
(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide (CID 122159559) is N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide is CSc1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The InChIKey is ZWVDFUJRWNNOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c1-20-12-4-3-9(7-11(12)14)15-13(17)16-6-5-10(8-16)21(2,18)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide has a molecular weight of 348.88 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylsulfanylphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 122159559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).