N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

C21H28N2O4S2 — CID 24678968

IUPACN,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-4-22(5-2)28(24,25)19-12-14-20(15-13-19)29(26,27)23-16-6-7-21(23)18-10-8-17(3)9-11-18/h8-15,21H,4-7,16H2,1-3H3
InChIKeyMYCBIMALECIMMM-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.55
Rot. Bonds7

About N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 24678968) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID24678968
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-4-22(5-2)28(24,25)19-12-14-20(15-13-19)29(26,27)23-16-6-7-21(23)18-10-8-17(3)9-11-18/h8-15,21H,4-7,16H2,1-3H3
InChIKeyMYCBIMALECIMMM-UHFFFAOYSA-N
XLogP3.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 86952185
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
N-ethyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridin-2-amine
CID 102540039
2-ethylsulfanyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102542078
(2R)-2-(4-chlorophenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 51856609
(2S)-2-(4-methylphenyl)-1-propylsulfonylpyrrolidine
CID 51855861
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (CID 24678968) is N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2c2ccc(C)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is MYCBIMALECIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-4-22(5-2)28(24,25)19-12-14-20(15-13-19)29(26,27)23-16-6-7-21(23)18-10-8-17(3)9-11-18/h8-15,21H,4-7,16H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 24678968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).