(3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine

C16H23NO4S2 — CID 97354918

IUPAC(3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1)[C@H]1CCN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C16H23NO4S2/c18-22(19,14-7-3-1-4-8-14)16-11-12-17(13-16)23(20,21)15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13H2/t16-/m0/s1
InChIKeyNNJAPMPMUPRKTN-INIZCTEOSA-N
MW357.50 g/mol
LogP2.20
Rot. Bonds4

About (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine

(3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine (PubChem CID 97354918) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine
PubChem CID97354918
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name(3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1)[C@H]1CCN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C16H23NO4S2/c18-22(19,14-7-3-1-4-8-14)16-11-12-17(13-16)23(20,21)15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13H2/t16-/m0/s1
InChIKeyNNJAPMPMUPRKTN-INIZCTEOSA-N
XLogP2.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(Phenylsulfonyl)ethyl]thiomorpholine
CID 2818766
3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
1-(3-Benzenesulfonyl-benzenesulfonyl)-piperidine
CID 648782
Bis[3-(1-pyrrolidinylsulfonyl)phenyl] sulfone
CID 1379160
3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 2227567
1-(4-Methylsulfanylphenyl)sulfonylpyrrolidine
CID 967574
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
4-(benzenesulfonyl)-N,N-dimethylbutan-1-amine
CID 73351203
Pyrrolidine, 1-(2-(phenylsulfinyl)ethyl)-, hydrochloride
CID 3042245
3-(Phenylsulfonyl)pyrrolidine hydrochloride
CID 44118718
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
(1R,5S)-8-(cyclopropylsulfonyl)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 71808984

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine?
The IUPAC name of (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine (CID 97354918) is (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine.
What is the SMILES notation for (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine?
The canonical SMILES for (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine is O=S(=O)(c1ccccc1)[C@H]1CCN(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine?
The InChIKey is NNJAPMPMUPRKTN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO4S2/c18-22(19,14-7-3-1-4-8-14)16-11-12-17(13-16)23(20,21)15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13H2/t16-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine?
(3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine has a molecular weight of 357.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonyl)-1-cyclohexylsulfonylpyrrolidine is sourced from PubChem (CID 97354918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).