bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol

C30H46Br2N4O8S2 — CID 139090663

IUPACbis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(N)=O.CC1(C)CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(N)=O.CCO.CCO
InChIInChI=1S/2C13H17BrN2O3S.2C2H6O/c2*1-13(2)7-8-16(11(13)12(15)17)20(18,19)10-5-3-9(14)4-6-10;2*1-2-3/h2*3-6,11H,7-8H2,1-2H3,(H2,15,17);2*3H,2H2,1H3/t2*11-;;/m00../s1
InChIKeyHLUPDFSAWGATJB-KOPOVESLSA-N
MW814.66 g/mol
LogP3.44
Rot. Bonds6

About bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol

bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol (PubChem CID 139090663) has the molecular formula C30H46Br2N4O8S2 and a molecular weight of 814.66 g/mol. Its IUPAC name is bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol.

Molecular Properties

Compound Namebis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol
PubChem CID139090663
Molecular FormulaC30H46Br2N4O8S2
Molecular Weight814.66 g/mol
Exact Mass812.11
IUPAC Namebis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(N)=O.CC1(C)CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(N)=O.CCO.CCO
InChIInChI=1S/2C13H17BrN2O3S.2C2H6O/c2*1-13(2)7-8-16(11(13)12(15)17)20(18,19)10-5-3-9(14)4-6-10;2*1-2-3/h2*3-6,11H,7-8H2,1-2H3,(H2,15,17);2*3H,2H2,1H3/t2*11-;;/m00../s1
InChIKeyHLUPDFSAWGATJB-KOPOVESLSA-N
XLogP3.44
TPSA201.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.66
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[1-(4-bromophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786155
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one
CID 71733365

Frequently Asked Questions

What is the IUPAC name of bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol?
The IUPAC name of bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol (CID 139090663) is bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol.
What is the SMILES notation for bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol?
The canonical SMILES for bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol is CC1(C)CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(N)=O.CC1(C)CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(N)=O.CCO.CCO.
What is the InChIKey of bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol?
The InChIKey is HLUPDFSAWGATJB-KOPOVESLSA-N. The full InChI is InChI=1S/2C13H17BrN2O3S.2C2H6O/c2*1-13(2)7-8-16(11(13)12(15)17)20(18,19)10-5-3-9(14)4-6-10;2*1-2-3/h2*3-6,11H,7-8H2,1-2H3,(H2,15,17);2*3H,2H2,1H3/t2*11-;;/m00../s1.
What are the key properties of bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol?
bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol has a molecular weight of 814.66 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol is sourced from PubChem (CID 139090663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).