8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine

C13H17N3O4S — CID 61235725

IUPAC8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4S/c14-9-6-10-4-5-11(7-9)15(10)21(19,20)13-3-1-2-12(8-13)16(17)18/h1-3,8-11H,4-7,14H2
InChIKeyRNXDEQSFFAJDMG-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.24
Rot. Bonds3

About 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine

8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61235725) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61235725
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4S/c14-9-6-10-4-5-11(7-9)15(10)21(19,20)13-3-1-2-12(8-13)16(17)18/h1-3,8-11H,4-7,14H2
InChIKeyRNXDEQSFFAJDMG-UHFFFAOYSA-N
XLogP1.24
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
N-(2-aminocyclopropyl)-3-nitrobenzenesulfonamide
CID 43596907
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235169
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619

Frequently Asked Questions

What is the IUPAC name of 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine (CID 61235725) is 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is RNXDEQSFFAJDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-9-6-10-4-5-11(7-9)15(10)21(19,20)13-3-1-2-12(8-13)16(17)18/h1-3,8-11H,4-7,14H2.
What are the key properties of 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 311.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61235725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).