(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine

C18H18FNO4S — CID 94929661

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)ccc1F
InChIInChI=1S/C18H18FNO4S/c1-12-8-15(3-4-16(12)19)25(21,22)20-7-6-14(10-20)13-2-5-17-18(9-13)24-11-23-17/h2-5,8-9,14H,6-7,10-11H2,1H3/t14-/m1/s1
InChIKeyXSLJAOWIVRDPPP-CQSZACIVSA-N
MW363.41 g/mol
LogP3.04
Rot. Bonds3

About (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine

(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine (PubChem CID 94929661) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
PubChem CID94929661
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)ccc1F
InChIInChI=1S/C18H18FNO4S/c1-12-8-15(3-4-16(12)19)25(21,22)20-7-6-14(10-20)13-2-5-17-18(9-13)24-11-23-17/h2-5,8-9,14H,6-7,10-11H2,1H3/t14-/m1/s1
InChIKeyXSLJAOWIVRDPPP-CQSZACIVSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
(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-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
CID 90631021
4-(4-fluoro-3-methylphenyl)sulfonyl-2-methylmorpholine
CID 52985823
3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
CID 110603906
4-(1,3-benzodioxol-5-ylsulfonyl)-2-(4-fluorophenyl)morpholine
CID 110326793
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
CID 91630786
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine (CID 94929661) is (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine is Cc1cc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)ccc1F.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine?
The InChIKey is XSLJAOWIVRDPPP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-12-8-15(3-4-16(12)19)25(21,22)20-7-6-14(10-20)13-2-5-17-18(9-13)24-11-23-17/h2-5,8-9,14H,6-7,10-11H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine?
(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine has a molecular weight of 363.41 g/mol, XLogP of 3.04, 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-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 94929661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).