[[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid

C20H28N2O4S — CID 68755800

IUPAC[[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid
SMILESCN1CC2CCC1(C(NC(=O)O)c1ccc(S(=O)(=O)CC3CC3)cc1)CC2
InChIInChI=1S/C20H28N2O4S/c1-22-12-14-8-10-20(22,11-9-14)18(21-19(23)24)16-4-6-17(7-5-16)27(25,26)13-15-2-3-15/h4-7,14-15,18,21H,2-3,8-13H2,1H3,(H,23,24)
InChIKeyWUQHCSORHPJUSE-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.05
Rot. Bonds6

About [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid

[[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid (PubChem CID 68755800) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid
PubChem CID68755800
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid
SMILESCN1CC2CCC1(C(NC(=O)O)c1ccc(S(=O)(=O)CC3CC3)cc1)CC2
InChIInChI=1S/C20H28N2O4S/c1-22-12-14-8-10-20(22,11-9-14)18(21-19(23)24)16-4-6-17(7-5-16)27(25,26)13-15-2-3-15/h4-7,14-15,18,21H,2-3,8-13H2,1H3,(H,23,24)
InChIKeyWUQHCSORHPJUSE-UHFFFAOYSA-N
XLogP3.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid?
The IUPAC name of [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid (CID 68755800) is [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid.
What is the SMILES notation for [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid?
The canonical SMILES for [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid is CN1CC2CCC1(C(NC(=O)O)c1ccc(S(=O)(=O)CC3CC3)cc1)CC2.
What is the InChIKey of [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid?
The InChIKey is WUQHCSORHPJUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-22-12-14-8-10-20(22,11-9-14)18(21-19(23)24)16-4-6-17(7-5-16)27(25,26)13-15-2-3-15/h4-7,14-15,18,21H,2-3,8-13H2,1H3,(H,23,24).
What are the key properties of [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid?
[[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid has a molecular weight of 392.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(cyclopropylmethylsulfonyl)phenyl]-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]carbamic acid is sourced from PubChem (CID 68755800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).