N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid

C47H64B2F2N4O11S3 — CID 161168719

IUPACN-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)C1CCN(CCC2CCOc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C1.CB(O)N(C)C1CCNC1.CS(=O)(=O)OCCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C23H30BFN2O4S.C18H19FO6S2.C6H15BN2O/c1-24(28)26(2)19-9-12-27(16-19)11-8-17-10-13-31-23-15-21(6-7-22(17)23)32(29,30)20-5-3-4-18(25)14-20;1-26(20,21)25-10-8-13-7-9-24-18-12-16(5-6-17(13)18)27(22,23)15-4-2-3-14(19)11-15;1-7(10)9(2)6-3-4-8-5-6/h3-7,14-15,17,19,28H,8-13,16H2,1-2H3;2-6,11-13H,7-10H2,1H3;6,8,10H,3-5H2,1-2H3
InChIKeyUQWXYDGGCXTTCO-UHFFFAOYSA-N
MW1016.87 g/mol
LogP5.31
Rot. Bonds15

About N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid

N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid (PubChem CID 161168719) has the molecular formula C47H64B2F2N4O11S3 and a molecular weight of 1016.87 g/mol. Its IUPAC name is N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid
PubChem CID161168719
Molecular FormulaC47H64B2F2N4O11S3
Molecular Weight1016.87 g/mol
Exact Mass1016.39
IUPAC NameN-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)C1CCN(CCC2CCOc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C1.CB(O)N(C)C1CCNC1.CS(=O)(=O)OCCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C23H30BFN2O4S.C18H19FO6S2.C6H15BN2O/c1-24(28)26(2)19-9-12-27(16-19)11-8-17-10-13-31-23-15-21(6-7-22(17)23)32(29,30)20-5-3-4-18(25)14-20;1-26(20,21)25-10-8-13-7-9-24-18-12-16(5-6-17(13)18)27(22,23)15-4-2-3-14(19)11-15;1-7(10)9(2)6-3-4-8-5-6/h3-7,14-15,17,19,28H,8-13,16H2,1-2H3;2-6,11-13H,7-10H2,1H3;6,8,10H,3-5H2,1-2H3
InChIKeyUQWXYDGGCXTTCO-UHFFFAOYSA-N
XLogP5.31
TPSA192.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.87
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid?
The IUPAC name of N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid (CID 161168719) is N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid?
The canonical SMILES for N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid is CB(O)N(C)C1CCN(CCC2CCOc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C1.CB(O)N(C)C1CCNC1.CS(=O)(=O)OCCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid?
The InChIKey is UQWXYDGGCXTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BFN2O4S.C18H19FO6S2.C6H15BN2O/c1-24(28)26(2)19-9-12-27(16-19)11-8-17-10-13-31-23-15-21(6-7-22(17)23)32(29,30)20-5-3-4-18(25)14-20;1-26(20,21)25-10-8-13-7-9-24-18-12-16(5-6-17(13)18)27(22,23)15-4-2-3-14(19)11-15;1-7(10)9(2)6-3-4-8-5-6/h3-7,14-15,17,19,28H,8-13,16H2,1-2H3;2-6,11-13H,7-10H2,1H3;6,8,10H,3-5H2,1-2H3.
What are the key properties of N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid?
N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid has a molecular weight of 1016.87 g/mol, XLogP of 5.31, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid is sourced from PubChem (CID 161168719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).