N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide

C25H25BrCl2N2O7S2 — CID 162457618

IUPACN-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
SMILESCOc1ccc(COc2ccc(Oc3c(Cl)cc(Br)cc3Cl)cc2S(=O)(=O)N2CC[C@H](NS(C)(=O)=O)C2)cc1
InChIInChI=1S/C25H25BrCl2N2O7S2/c1-35-19-5-3-16(4-6-19)15-36-23-8-7-20(37-25-21(27)11-17(26)12-22(25)28)13-24(23)39(33,34)30-10-9-18(14-30)29-38(2,31)32/h3-8,11-13,18,29H,9-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeySNEREPHLRSTXKX-SFHVURJKSA-N
MW680.43 g/mol
LogP5.45
Rot. Bonds10

About N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 162457618) has the molecular formula C25H25BrCl2N2O7S2 and a molecular weight of 680.43 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
PubChem CID162457618
Molecular FormulaC25H25BrCl2N2O7S2
Molecular Weight680.43 g/mol
Exact Mass677.97
IUPAC NameN-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
SMILESCOc1ccc(COc2ccc(Oc3c(Cl)cc(Br)cc3Cl)cc2S(=O)(=O)N2CC[C@H](NS(C)(=O)=O)C2)cc1
InChIInChI=1S/C25H25BrCl2N2O7S2/c1-35-19-5-3-16(4-6-19)15-36-23-8-7-20(37-25-21(27)11-17(26)12-22(25)28)13-24(23)39(33,34)30-10-9-18(14-30)29-38(2,31)32/h3-8,11-13,18,29H,9-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeySNEREPHLRSTXKX-SFHVURJKSA-N
XLogP5.45
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]-N-[1-(methylsulfonylmethyl)cyclopropyl]benzenesulfonamide
CID 157490354
2-[3,5-dichloro-4-[3-(3-hydroxyazetidin-1-yl)sulfonyl-4-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-6-(difluoromethyl)pyridazine-3,5-dione
CID 159283482
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride
CID 162198444
N-[(3R)-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 97159828
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980054
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 51339666
5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxybenzamide
CID 162457633
N-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678943
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide (CID 162457618) is N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide is COc1ccc(COc2ccc(Oc3c(Cl)cc(Br)cc3Cl)cc2S(=O)(=O)N2CC[C@H](NS(C)(=O)=O)C2)cc1.
What is the InChIKey of N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is SNEREPHLRSTXKX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O7S2/c1-35-19-5-3-16(4-6-19)15-36-23-8-7-20(37-25-21(27)11-17(26)12-22(25)28)13-24(23)39(33,34)30-10-9-18(14-30)29-38(2,31)32/h3-8,11-13,18,29H,9-10,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 680.43 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 162457618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).