4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide

C31H51N3O4S — CID 58116032

IUPAC4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCC(C3CCN(CCN4CCCC4)CC3)CC2)c(C)c1
InChIInChI=1S/C31H51N3O4S/c1-24-21-30(38-4)22-25(2)31(24)39(36,37)32(3)16-13-29(35)23-26-7-9-27(10-8-26)28-11-17-34(18-12-28)20-19-33-14-5-6-15-33/h21-22,26-28H,5-20,23H2,1-4H3
InChIKeyPKDDEROSGBYHSD-UHFFFAOYSA-N
MW561.83 g/mol
LogP4.90
Rot. Bonds12

About 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide

4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide (PubChem CID 58116032) has the molecular formula C31H51N3O4S and a molecular weight of 561.83 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide
PubChem CID58116032
Molecular FormulaC31H51N3O4S
Molecular Weight561.83 g/mol
Exact Mass561.36
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCC(C3CCN(CCN4CCCC4)CC3)CC2)c(C)c1
InChIInChI=1S/C31H51N3O4S/c1-24-21-30(38-4)22-25(2)31(24)39(36,37)32(3)16-13-29(35)23-26-7-9-27(10-8-26)28-11-17-34(18-12-28)20-19-33-14-5-6-15-33/h21-22,26-28H,5-20,23H2,1-4H3
InChIKeyPKDDEROSGBYHSD-UHFFFAOYSA-N
XLogP4.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide (CID 58116032) is 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCC(C3CCN(CCN4CCCC4)CC3)CC2)c(C)c1.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide?
The InChIKey is PKDDEROSGBYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O4S/c1-24-21-30(38-4)22-25(2)31(24)39(36,37)32(3)16-13-29(35)23-26-7-9-27(10-8-26)28-11-17-34(18-12-28)20-19-33-14-5-6-15-33/h21-22,26-28H,5-20,23H2,1-4H3.
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide?
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide has a molecular weight of 561.83 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide is sourced from PubChem (CID 58116032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).