(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine

C13H19FN2O2S2 — CID 97060665

IUPAC(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine
SMILESCS[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C13H19FN2O2S2/c1-15(2)12-8-16(9-13(12)19-3)20(17,18)11-6-4-10(14)5-7-11/h4-7,12-13H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyXMFQMSUTMWVHOY-STQMWFEESA-N
MW318.44 g/mol
LogP1.49
Rot. Bonds4

About (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine

(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine (PubChem CID 97060665) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine
PubChem CID97060665
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine
SMILESCS[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C13H19FN2O2S2/c1-15(2)12-8-16(9-13(12)19-3)20(17,18)11-6-4-10(14)5-7-11/h4-7,12-13H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyXMFQMSUTMWVHOY-STQMWFEESA-N
XLogP1.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 124859619
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 126840748
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 131921248
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
CID 131929131
(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 131891133
1-[4-(ethylamino)phenyl]sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81463975
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine?
The IUPAC name of (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine (CID 97060665) is (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine is CS[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1N(C)C.
What is the InChIKey of (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine?
The InChIKey is XMFQMSUTMWVHOY-STQMWFEESA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-15(2)12-8-16(9-13(12)19-3)20(17,18)11-6-4-10(14)5-7-11/h4-7,12-13H,8-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine?
(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine has a molecular weight of 318.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine is sourced from PubChem (CID 97060665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).