4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide

C19H24ClNO4S — CID 86702832

IUPAC4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C19H24ClNO4S/c1-26(23,24)21-18(22)15-2-3-17(16(20)7-15)25-11-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,22)
InChIKeyVLKKFBQBPCTMAH-UHFFFAOYSA-N
MW397.92 g/mol
LogP3.62
Rot. Bonds5

About 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide

4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide (PubChem CID 86702832) has the molecular formula C19H24ClNO4S and a molecular weight of 397.92 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide
PubChem CID86702832
Molecular FormulaC19H24ClNO4S
Molecular Weight397.92 g/mol
Exact Mass397.11
IUPAC Name4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C19H24ClNO4S/c1-26(23,24)21-18(22)15-2-3-17(16(20)7-15)25-11-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,22)
InChIKeyVLKKFBQBPCTMAH-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide (CID 86702832) is 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Cl)c1.
What is the InChIKey of 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide?
The InChIKey is VLKKFBQBPCTMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4S/c1-26(23,24)21-18(22)15-2-3-17(16(20)7-15)25-11-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,22).
What are the key properties of 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide has a molecular weight of 397.92 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-3-chloro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86702832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).