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

C29H36N2O4S — CID 70675575

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C29H36N2O4S/c1-36(33,34)25-12-8-23(9-13-25)29(32)30-24-10-6-21(7-11-24)14-17-31-18-15-22(16-19-31)27-20-35-28-5-3-2-4-26(27)28/h2-5,8-9,12-13,20-22,24H,6-7,10-11,14-19H2,1H3,(H,30,32)
InChIKeyBKGCONUTJMJLTI-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.39
Rot. Bonds7

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

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide (PubChem CID 70675575) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide
PubChem CID70675575
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C29H36N2O4S/c1-36(33,34)25-12-8-23(9-13-25)29(32)30-24-10-6-21(7-11-24)14-17-31-18-15-22(16-19-31)27-20-35-28-5-3-2-4-26(27)28/h2-5,8-9,12-13,20-22,24H,6-7,10-11,14-19H2,1H3,(H,30,32)
InChIKeyBKGCONUTJMJLTI-UHFFFAOYSA-N
XLogP5.39
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylsulfonylbenzamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide (CID 70675575) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=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-methylsulfonylbenzamide?
The InChIKey is BKGCONUTJMJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-36(33,34)25-12-8-23(9-13-25)29(32)30-24-10-6-21(7-11-24)14-17-31-18-15-22(16-19-31)27-20-35-28-5-3-2-4-26(27)28/h2-5,8-9,12-13,20-22,24H,6-7,10-11,14-19H2,1H3,(H,30,32).
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide has a molecular weight of 508.68 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfonylbenzamide is sourced from PubChem (CID 70675575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).