N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide

C28H44N4O6S2 — CID 158356364

IUPACN,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCN2CCCC2)cc1.NS(=O)(=O)CCN1CCCC1
InChIInChI=1S/C22H30N2O4S.C6H14N2O2S/c1-27-21-9-5-19(6-10-21)17-24(18-20-7-11-22(28-2)12-8-20)29(25,26)16-15-23-13-3-4-14-23;7-11(9,10)6-5-8-3-1-2-4-8/h5-12H,3-4,13-18H2,1-2H3;1-6H2,(H2,7,9,10)
InChIKeyGSXUHELMHDHRSX-UHFFFAOYSA-N
MW596.82 g/mol
LogP2.50
Rot. Bonds13

About N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide (PubChem CID 158356364) has the molecular formula C28H44N4O6S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide
PubChem CID158356364
Molecular FormulaC28H44N4O6S2
Molecular Weight596.82 g/mol
Exact Mass596.27
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCN2CCCC2)cc1.NS(=O)(=O)CCN1CCCC1
InChIInChI=1S/C22H30N2O4S.C6H14N2O2S/c1-27-21-9-5-19(6-10-21)17-24(18-20-7-11-22(28-2)12-8-20)29(25,26)16-15-23-13-3-4-14-23;7-11(9,10)6-5-8-3-1-2-4-8/h5-12H,3-4,13-18H2,1-2H3;1-6H2,(H2,7,9,10)
InChIKeyGSXUHELMHDHRSX-UHFFFAOYSA-N
XLogP2.50
TPSA122.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylpropyl)-N-[[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methyl]-1-phenylmethanesulfonamide
CID 89659229
2-(4-Methoxyphenyl)-1,3-thiazolan-3-yl phenyl sulfone
CID 2859306
1-(Benzylsulfonyl)-4-(4-methoxybenzyl)piperazine
CID 17368168
N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479970
N-octyl-2-(p-anisylamino)ethanesulfonamide
CID 45479972
N-cyclohexyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479971
N-(2-methylpropyl)-N-[[4-[[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]-1-phenylmethanesulfonamide
CID 89659471
N-(2-methylpropyl)-N-[[4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]methyl]-1-phenylmethanesulfonamide
CID 89659476
N-(2-methylpropyl)-N-[[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]methyl]-1-phenylmethanesulfonamide
CID 89659477
N,N-bis(4-methoxybenzyl)methanesulfonamide
CID 71200548
N-butyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 44602034
N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479969

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide (CID 158356364) is N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCN2CCCC2)cc1.NS(=O)(=O)CCN1CCCC1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide?
The InChIKey is GSXUHELMHDHRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S.C6H14N2O2S/c1-27-21-9-5-19(6-10-21)17-24(18-20-7-11-22(28-2)12-8-20)29(25,26)16-15-23-13-3-4-14-23;7-11(9,10)6-5-8-3-1-2-4-8/h5-12H,3-4,13-18H2,1-2H3;1-6H2,(H2,7,9,10).
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide has a molecular weight of 596.82 g/mol, XLogP of 2.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide is sourced from PubChem (CID 158356364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).