N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide

C28H36N2O3S — CID 70675434

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C28H36N2O3S/c1-21-6-12-25(13-7-21)34(31,32)29-24-10-8-22(9-11-24)14-17-30-18-15-23(16-19-30)27-20-33-28-5-3-2-4-26(27)28/h2-7,12-13,20,22-24,29H,8-11,14-19H2,1H3
InChIKeyFEXBUZQQTXAUHH-UHFFFAOYSA-N
MW480.67 g/mol
LogP5.85
Rot. Bonds7

About N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 70675434) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID70675434
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C28H36N2O3S/c1-21-6-12-25(13-7-21)34(31,32)29-24-10-8-22(9-11-24)14-17-30-18-15-23(16-19-30)27-20-33-28-5-3-2-4-26(27)28/h2-7,12-13,20,22-24,29H,8-11,14-19H2,1H3
InChIKeyFEXBUZQQTXAUHH-UHFFFAOYSA-N
XLogP5.85
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide (CID 70675434) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is FEXBUZQQTXAUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-21-6-12-25(13-7-21)34(31,32)29-24-10-8-22(9-11-24)14-17-30-18-15-23(16-19-30)27-20-33-28-5-3-2-4-26(27)28/h2-7,12-13,20,22-24,29H,8-11,14-19H2,1H3.
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 480.67 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 70675434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).