3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine

C18H21NO4S2 — CID 90584961

IUPAC3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
SMILESCc1cccc(CS(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H21NO4S2/c1-15-6-5-7-16(12-15)14-24(20,21)19-11-10-18(13-19)25(22,23)17-8-3-2-4-9-17/h2-9,12,18H,10-11,13-14H2,1H3
InChIKeyPNHIMUZSRIZQDQ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.37
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine

3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine (PubChem CID 90584961) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
PubChem CID90584961
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
SMILESCc1cccc(CS(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H21NO4S2/c1-15-6-5-7-16(12-15)14-24(20,21)19-11-10-18(13-19)25(22,23)17-8-3-2-4-9-17/h2-9,12,18H,10-11,13-14H2,1H3
InChIKeyPNHIMUZSRIZQDQ-UHFFFAOYSA-N
XLogP2.37
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
CID 71805609
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
3-(furan-2-yl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110423868
4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine
CID 110357854
3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 90584959
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766618
3-(4-chlorophenyl)sulfonyl-1-[(3,5-difluorophenyl)methylsulfonyl]pyrrolidine
CID 90587931
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine (CID 90584961) is 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine is Cc1cccc(CS(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine?
The InChIKey is PNHIMUZSRIZQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-15-6-5-7-16(12-15)14-24(20,21)19-11-10-18(13-19)25(22,23)17-8-3-2-4-9-17/h2-9,12,18H,10-11,13-14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine?
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine has a molecular weight of 379.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine is sourced from PubChem (CID 90584961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).