4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid

C16H21NO4S — CID 6596365

IUPAC4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid
SMILESCC1(C)C[C@H]2C[C@@H](C1)N(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyVEEXLCLTNSIHPF-YPMHNXCESA-N
MW323.41 g/mol
LogP2.58
Rot. Bonds3

About 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid

4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid (PubChem CID 6596365) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid
PubChem CID6596365
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid
SMILESCC1(C)C[C@H]2C[C@@H](C1)N(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyVEEXLCLTNSIHPF-YPMHNXCESA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid (CID 6596365) is 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid is CC1(C)C[C@H]2C[C@@H](C1)N(S(=O)(=O)c1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid?
The InChIKey is VEEXLCLTNSIHPF-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid?
4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 6596365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).