(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine

C19H21NO4S — CID 94919311

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1
InChIInChI=1S/C19H21NO4S/c1-13-3-6-19(14(2)9-13)25(21,22)20-8-7-16(11-20)15-4-5-17-18(10-15)24-12-23-17/h3-6,9-10,16H,7-8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyUEPHIHXFAGRAOZ-MRXNPFEDSA-N
MW359.45 g/mol
LogP3.21
Rot. Bonds3

About (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine

(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine (PubChem CID 94919311) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
PubChem CID94919311
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1
InChIInChI=1S/C19H21NO4S/c1-13-3-6-19(14(2)9-13)25(21,22)20-8-7-16(11-20)15-4-5-17-18(10-15)24-12-23-17/h3-6,9-10,16H,7-8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyUEPHIHXFAGRAOZ-MRXNPFEDSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
CID 110603906
(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 100719827
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 91630785
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55501636
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699881
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
CID 91630786
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine (CID 94919311) is (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine?
The InChIKey is UEPHIHXFAGRAOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-3-6-19(14(2)9-13)25(21,22)20-8-7-16(11-20)15-4-5-17-18(10-15)24-12-23-17/h3-6,9-10,16H,7-8,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine?
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine has a molecular weight of 359.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 94919311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).