(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide

C17H29NO4S — CID 98244253

IUPAC(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide
SMILESCC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCCS(=O)(=O)CC)(C3)C2
InChIInChI=1S/C17H29NO4S/c1-3-15-7-13-8-16(10-15,12-17(20,9-13)11-15)14(19)18-5-6-23(21,22)4-2/h13,20H,3-12H2,1-2H3,(H,18,19)/t13-,15+,16-,17-/m1/s1
InChIKeyMZSULQDXNZMHQI-XLNGHYISSA-N
MW343.49 g/mol
LogP1.65
Rot. Bonds6

About (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide

(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide (PubChem CID 98244253) has the molecular formula C17H29NO4S and a molecular weight of 343.49 g/mol. Its IUPAC name is (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide
PubChem CID98244253
Molecular FormulaC17H29NO4S
Molecular Weight343.49 g/mol
Exact Mass343.18
IUPAC Name(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide
SMILESCC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCCS(=O)(=O)CC)(C3)C2
InChIInChI=1S/C17H29NO4S/c1-3-15-7-13-8-16(10-15,12-17(20,9-13)11-15)14(19)18-5-6-23(21,22)4-2/h13,20H,3-12H2,1-2H3,(H,18,19)/t13-,15+,16-,17-/m1/s1
InChIKeyMZSULQDXNZMHQI-XLNGHYISSA-N
XLogP1.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide?
The IUPAC name of (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide (CID 98244253) is (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide.
What is the SMILES notation for (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide?
The canonical SMILES for (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide is CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCCS(=O)(=O)CC)(C3)C2.
What is the InChIKey of (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide?
The InChIKey is MZSULQDXNZMHQI-XLNGHYISSA-N. The full InChI is InChI=1S/C17H29NO4S/c1-3-15-7-13-8-16(10-15,12-17(20,9-13)11-15)14(19)18-5-6-23(21,22)4-2/h13,20H,3-12H2,1-2H3,(H,18,19)/t13-,15+,16-,17-/m1/s1.
What are the key properties of (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide?
(1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide has a molecular weight of 343.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R)-3-ethyl-N-(2-ethylsulfonylethyl)-5-hydroxyadamantane-1-carboxamide is sourced from PubChem (CID 98244253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).