5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide

C27H34N2O4S — CID 98460285

IUPAC5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12
InChIInChI=1S/C27H34N2O4S/c1-18-14-19(2)17-29(16-18)34(31,32)23-12-13-25-24(15-23)21(4)26(33-25)27(30)28-20(3)10-11-22-8-6-5-7-9-22/h5-9,12-13,15,18-20H,10-11,14,16-17H2,1-4H3,(H,28,30)/t18-,19-,20-/m1/s1
InChIKeyASYMAXDIOAJPHH-VAMGGRTRSA-N
MW482.65 g/mol
LogP5.16
Rot. Bonds7

About 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide

5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 98460285) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID98460285
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12
InChIInChI=1S/C27H34N2O4S/c1-18-14-19(2)17-29(16-18)34(31,32)23-12-13-25-24(15-23)21(4)26(33-25)27(30)28-20(3)10-11-22-8-6-5-7-9-22/h5-9,12-13,15,18-20H,10-11,14,16-17H2,1-4H3,(H,28,30)/t18-,19-,20-/m1/s1
InChIKeyASYMAXDIOAJPHH-VAMGGRTRSA-N
XLogP5.16
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide (CID 98460285) is 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12.
What is the InChIKey of 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ASYMAXDIOAJPHH-VAMGGRTRSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-18-14-19(2)17-29(16-18)34(31,32)23-12-13-25-24(15-23)21(4)26(33-25)27(30)28-20(3)10-11-22-8-6-5-7-9-22/h5-9,12-13,15,18-20H,10-11,14,16-17H2,1-4H3,(H,28,30)/t18-,19-,20-/m1/s1.
What are the key properties of 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide?
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 98460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).