3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

C12H15N3O5S — CID 66369933

IUPAC3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c13-8-1-4-12(11(5-8)15(16)17)21(18,19)14-6-9-2-3-10(7-14)20-9/h1,4-5,9-10H,2-3,6-7,13H2
InChIKeyMJPKCFOAIDHFNC-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.73
Rot. Bonds3

About 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (PubChem CID 66369933) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.

Molecular Properties

Compound Name3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
PubChem CID66369933
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c13-8-1-4-12(11(5-8)15(16)17)21(18,19)14-6-9-2-3-10(7-14)20-9/h1,4-5,9-10H,2-3,6-7,13H2
InChIKeyMJPKCFOAIDHFNC-UHFFFAOYSA-N
XLogP0.73
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
[4-(4-amino-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81213005
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
CID 62147726
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66393238
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212400
5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392074
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The IUPAC name of 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (CID 66369933) is 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.
What is the SMILES notation for 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The canonical SMILES for 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The InChIKey is MJPKCFOAIDHFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-8-1-4-12(11(5-8)15(16)17)21(18,19)14-6-9-2-3-10(7-14)20-9/h1,4-5,9-10H,2-3,6-7,13H2.
What are the key properties of 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline has a molecular weight of 313.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is sourced from PubChem (CID 66369933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).