4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide

C25H30N2O5S — CID 86702846

IUPAC4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide
SMILESCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30N2O5S/c1-31-24-20(4-3-7-26-24)21-11-19(23(28)27-33(2,29)30)5-6-22(21)32-15-25-12-16-8-17(13-25)10-18(9-16)14-25/h3-7,11,16-18H,8-10,12-15H2,1-2H3,(H,27,28)
InChIKeyCBGXZYGNBWUQBZ-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.04
Rot. Bonds7

About 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide

4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide (PubChem CID 86702846) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide
PubChem CID86702846
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide
SMILESCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30N2O5S/c1-31-24-20(4-3-7-26-24)21-11-19(23(28)27-33(2,29)30)5-6-22(21)32-15-25-12-16-8-17(13-25)10-18(9-16)14-25/h3-7,11,16-18H,8-10,12-15H2,1-2H3,(H,27,28)
InChIKeyCBGXZYGNBWUQBZ-UHFFFAOYSA-N
XLogP4.04
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide (CID 86702846) is 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide is COc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The InChIKey is CBGXZYGNBWUQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-31-24-20(4-3-7-26-24)21-11-19(23(28)27-33(2,29)30)5-6-22(21)32-15-25-12-16-8-17(13-25)10-18(9-16)14-25/h3-7,11,16-18H,8-10,12-15H2,1-2H3,(H,27,28).
What are the key properties of 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide has a molecular weight of 470.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 86702846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).