8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

C13H16ClFN2O3S — CID 63763958

IUPAC8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C13H16ClFN2O3S/c14-11-3-7(16)4-12(13(11)15)21(19,20)17-8-1-2-9(17)6-10(18)5-8/h3-4,8-10,18H,1-2,5-6,16H2
InChIKeyPWYZZUBBBCNXJB-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.74
Rot. Bonds2

About 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63763958) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63763958
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C13H16ClFN2O3S/c14-11-3-7(16)4-12(13(11)15)21(19,20)17-8-1-2-9(17)6-10(18)5-8/h3-4,8-10,18H,1-2,5-6,16H2
InChIKeyPWYZZUBBBCNXJB-UHFFFAOYSA-N
XLogP1.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-(5-amino-3-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213219
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505020
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119384
5-amino-3-chloro-2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213485
1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
8-(3-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63764575
5-amino-3-chloro-2-fluoro-N-(2-methylcyclopropyl)benzenesulfonamide
CID 55071329
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpiperidin-4-ol
CID 79897067
5-amino-3-chloro-2-fluoro-N-(3-methylcyclobutyl)benzenesulfonamide
CID 113467079
(3R,4S)-1-(5-amino-3-bromo-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213202

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (CID 63763958) is 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is Nc1cc(Cl)c(F)c(S(=O)(=O)N2C3CCC2CC(O)C3)c1.
What is the InChIKey of 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is PWYZZUBBBCNXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c14-11-3-7(16)4-12(13(11)15)21(19,20)17-8-1-2-9(17)6-10(18)5-8/h3-4,8-10,18H,1-2,5-6,16H2.
What are the key properties of 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 334.80 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63763958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).