8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

C11H13ClN2O5S2 — CID 80735459

IUPAC8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2C3CCC2CC(O)C3)sc1Cl
InChIInChI=1S/C11H13ClN2O5S2/c12-11-9(14(16)17)5-10(20-11)21(18,19)13-6-1-2-7(13)4-8(15)3-6/h5-8,15H,1-4H2
InChIKeyRWCKJSUHPQNOTR-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.99
Rot. Bonds3

About 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 80735459) has the molecular formula C11H13ClN2O5S2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID80735459
Molecular FormulaC11H13ClN2O5S2
Molecular Weight352.82 g/mol
Exact Mass352.00
IUPAC Name8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2C3CCC2CC(O)C3)sc1Cl
InChIInChI=1S/C11H13ClN2O5S2/c12-11-9(14(16)17)5-10(20-11)21(18,19)13-6-1-2-7(13)4-8(15)3-6/h5-8,15H,1-4H2
InChIKeyRWCKJSUHPQNOTR-UHFFFAOYSA-N
XLogP1.99
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 80742224
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
5-chloro-4-nitrothiophene-2-sulfonic acid;silver
CID 76602645
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (CID 80735459) is 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is O=[N+]([O-])c1cc(S(=O)(=O)N2C3CCC2CC(O)C3)sc1Cl.
What is the InChIKey of 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RWCKJSUHPQNOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S2/c12-11-9(14(16)17)5-10(20-11)21(18,19)13-6-1-2-7(13)4-8(15)3-6/h5-8,15H,1-4H2.
What are the key properties of 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 352.82 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 80735459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).