N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide

C21H20F2N2O4S — CID 3530970

IUPACN-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C21H20F2N2O4S/c1-13-16-12-15(30(27,28)25-9-3-2-4-10-25)6-8-19(16)29-20(13)21(26)24-14-5-7-17(22)18(23)11-14/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,26)
InChIKeyVXPGZFFYIXDRSQ-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.45
Rot. Bonds4

About N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide

N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide (PubChem CID 3530970) has the molecular formula C21H20F2N2O4S and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
PubChem CID3530970
Molecular FormulaC21H20F2N2O4S
Molecular Weight434.46 g/mol
Exact Mass434.11
IUPAC NameN-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C21H20F2N2O4S/c1-13-16-12-15(30(27,28)25-9-3-2-4-10-25)6-8-19(16)29-20(13)21(26)24-14-5-7-17(22)18(23)11-14/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,26)
InChIKeyVXPGZFFYIXDRSQ-UHFFFAOYSA-N
XLogP4.45
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide (CID 3530970) is N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is VXPGZFFYIXDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4S/c1-13-16-12-15(30(27,28)25-9-3-2-4-10-25)6-8-19(16)29-20(13)21(26)24-14-5-7-17(22)18(23)11-14/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,26).
What are the key properties of N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3530970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).