2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide

C21H21F2N5O3S — CID 169264592

IUPAC2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
SMILESN[C@@H]1CN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/C21H21F2N5O3S/c22-21(23)8-9-28(12-18(21)24)19-16(10-13-4-1-2-7-17(13)27-19)20(29)26-14-5-3-6-15(11-14)32(25,30)31/h1-7,10-11,18H,8-9,12,24H2,(H,26,29)(H2,25,30,31)/t18-/m1/s1
InChIKeyBSWSVNZIZWJLMD-GOSISDBHSA-N
MW461.49 g/mol
LogP2.31
Rot. Bonds4

About 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide

2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide (PubChem CID 169264592) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
PubChem CID169264592
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
SMILESN[C@@H]1CN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/C21H21F2N5O3S/c22-21(23)8-9-28(12-18(21)24)19-16(10-13-4-1-2-7-17(13)27-19)20(29)26-14-5-3-6-15(11-14)32(25,30)31/h1-7,10-11,18H,8-9,12,24H2,(H,26,29)(H2,25,30,31)/t18-/m1/s1
InChIKeyBSWSVNZIZWJLMD-GOSISDBHSA-N
XLogP2.31
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide (CID 169264592) is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide is N[C@@H]1CN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CCC1(F)F.
What is the InChIKey of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The InChIKey is BSWSVNZIZWJLMD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c22-21(23)8-9-28(12-18(21)24)19-16(10-13-4-1-2-7-17(13)27-19)20(29)26-14-5-3-6-15(11-14)32(25,30)31/h1-7,10-11,18H,8-9,12,24H2,(H,26,29)(H2,25,30,31)/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 169264592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).