(1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

C13H17NO4S2 — CID 136583767

IUPAC(1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)sc1C
InChIInChI=1S/C13H17NO4S2/c1-7-4-11(19-9(7)3)20(17,18)14-6-10-5-13(14,8(10)2)12(15)16/h4,8,10H,5-6H2,1-3H3,(H,15,16)/t8-,10+,13+/m1/s1
InChIKeyMJWHNWXZAFCGID-DVYJOKAKSA-N
MW315.42 g/mol
LogP1.85
Rot. Bonds3

About (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

(1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 136583767) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID136583767
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name(1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)sc1C
InChIInChI=1S/C13H17NO4S2/c1-7-4-11(19-9(7)3)20(17,18)14-6-10-5-13(14,8(10)2)12(15)16/h4,8,10H,5-6H2,1-3H3,(H,15,16)/t8-,10+,13+/m1/s1
InChIKeyMJWHNWXZAFCGID-DVYJOKAKSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (CID 136583767) is (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is Cc1cc(S(=O)(=O)N2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)sc1C.
What is the InChIKey of (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is MJWHNWXZAFCGID-DVYJOKAKSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-7-4-11(19-9(7)3)20(17,18)14-6-10-5-13(14,8(10)2)12(15)16/h4,8,10H,5-6H2,1-3H3,(H,15,16)/t8-,10+,13+/m1/s1.
What are the key properties of (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
(1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-2-(4,5-dimethylthiophen-2-yl)sulfonyl-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 136583767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).