(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C15H21N3O4S — CID 68677666

IUPAC(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCS(=O)(=O)c1ccc(NC2C[C@H]3CC[C@@H](C2)N3C(=O)O)c(N)c1
InChIInChI=1S/C15H21N3O4S/c1-23(21,22)12-4-5-14(13(16)8-12)17-9-6-10-2-3-11(7-9)18(10)15(19)20/h4-5,8-11,17H,2-3,6-7,16H2,1H3,(H,19,20)/t9?,10-,11+
InChIKeyXYUXQTQMVPGGML-FGWVZKOKSA-N
MW339.42 g/mol
LogP1.76
Rot. Bonds3

About (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 68677666) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID68677666
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCS(=O)(=O)c1ccc(NC2C[C@H]3CC[C@@H](C2)N3C(=O)O)c(N)c1
InChIInChI=1S/C15H21N3O4S/c1-23(21,22)12-4-5-14(13(16)8-12)17-9-6-10-2-3-11(7-9)18(10)15(19)20/h4-5,8-11,17H,2-3,6-7,16H2,1H3,(H,19,20)/t9?,10-,11+
InChIKeyXYUXQTQMVPGGML-FGWVZKOKSA-N
XLogP1.76
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448004
4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43609787
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
5-(2-amino-4-methylsulfonylanilino)piperidin-2-one
CID 63663672
1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 61476242
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
1-N-(2-cyclopropylpropan-2-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 114110446
4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
3-amino-4-(cyclopent-3-en-1-ylamino)benzenesulfonamide
CID 113474954
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63243524

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 68677666) is (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CS(=O)(=O)c1ccc(NC2C[C@H]3CC[C@@H](C2)N3C(=O)O)c(N)c1.
What is the InChIKey of (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is XYUXQTQMVPGGML-FGWVZKOKSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-23(21,22)12-4-5-14(13(16)8-12)17-9-6-10-2-3-11(7-9)18(10)15(19)20/h4-5,8-11,17H,2-3,6-7,16H2,1H3,(H,19,20)/t9?,10-,11+.
What are the key properties of (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 68677666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).