4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide

C23H30N2O4S2 — CID 56674421

IUPAC4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C23H30N2O4S2/c1-19-3-2-13-24(19)14-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(28,29)25-15-17-30(26,27)18-16-25/h4-11,19H,2-3,12-18H2,1H3
InChIKeyWUKAZLUXSULUEP-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.80
Rot. Bonds6

About 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide

4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide (PubChem CID 56674421) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
PubChem CID56674421
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C23H30N2O4S2/c1-19-3-2-13-24(19)14-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(28,29)25-15-17-30(26,27)18-16-25/h4-11,19H,2-3,12-18H2,1H3
InChIKeyWUKAZLUXSULUEP-UHFFFAOYSA-N
XLogP2.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 71130376
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480
N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
N-[1-(hydroxymethyl)cyclopentyl]-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 143604429
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide (CID 56674421) is 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide is CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is WUKAZLUXSULUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-19-3-2-13-24(19)14-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(28,29)25-15-17-30(26,27)18-16-25/h4-11,19H,2-3,12-18H2,1H3.
What are the key properties of 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide?
4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 462.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 56674421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).