2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

C12H15ClN2O3S — CID 66391099

IUPAC2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c13-11-4-3-10(5-12(11)14)19(16,17)15-6-8-1-2-9(7-15)18-8/h3-5,8-9H,1-2,6-7,14H2
InChIKeyVATCBZNGMXABJR-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.47
Rot. Bonds2

About 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (PubChem CID 66391099) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
PubChem CID66391099
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c13-11-4-3-10(5-12(11)14)19(16,17)15-6-8-1-2-9(7-15)18-8/h3-5,8-9H,1-2,6-7,14H2
InChIKeyVATCBZNGMXABJR-UHFFFAOYSA-N
XLogP1.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-(3-amino-4-chlorophenyl)sulfonylpiperidin-4-ol
CID 29048073
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930
[4-(3-amino-4-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931885
1-(3-amino-4-chlorophenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212622
3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371637
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrimidin-2-amine
CID 66370906

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The IUPAC name of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (CID 66391099) is 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The canonical SMILES for 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is Nc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Cl.
What is the InChIKey of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The InChIKey is VATCBZNGMXABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-11-4-3-10(5-12(11)14)19(16,17)15-6-8-1-2-9(7-15)18-8/h3-5,8-9H,1-2,6-7,14H2.
What are the key properties of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline has a molecular weight of 302.78 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is sourced from PubChem (CID 66391099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).