1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol

C9H9BrClFN2O3S — CID 107212145

IUPAC1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol
SMILESNc1c(F)c(S(=O)(=O)N2CC(O)C2)cc(Cl)c1Br
InChIInChI=1S/C9H9BrClFN2O3S/c10-7-5(11)1-6(8(12)9(7)13)18(16,17)14-2-4(15)3-14/h1,4,15H,2-3,13H2
InChIKeyDVRBRXISKJEUHT-UHFFFAOYSA-N
MW359.60 g/mol
LogP1.19
Rot. Bonds2

About 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol

1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol (PubChem CID 107212145) has the molecular formula C9H9BrClFN2O3S and a molecular weight of 359.60 g/mol. Its IUPAC name is 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol
PubChem CID107212145
Molecular FormulaC9H9BrClFN2O3S
Molecular Weight359.60 g/mol
Exact Mass357.92
IUPAC Name1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol
SMILESNc1c(F)c(S(=O)(=O)N2CC(O)C2)cc(Cl)c1Br
InChIInChI=1S/C9H9BrClFN2O3S/c10-7-5(11)1-6(8(12)9(7)13)18(16,17)14-2-4(15)3-14/h1,4,15H,2-3,13H2
InChIKeyDVRBRXISKJEUHT-UHFFFAOYSA-N
XLogP1.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 103077595
2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077464
4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperazin-2-one
CID 103077171
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077581
(3R,4S)-1-(5-amino-3-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213219
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
(3R,4S)-1-(5-amino-3-bromo-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213202
1-(2-amino-4-bromophenyl)sulfonylazetidin-3-ol
CID 107212161
1-(2-amino-4-fluorophenyl)sulfonylazetidin-3-ol
CID 107212176
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol?
The IUPAC name of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol (CID 107212145) is 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol.
What is the SMILES notation for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol?
The canonical SMILES for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol is Nc1c(F)c(S(=O)(=O)N2CC(O)C2)cc(Cl)c1Br.
What is the InChIKey of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol?
The InChIKey is DVRBRXISKJEUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFN2O3S/c10-7-5(11)1-6(8(12)9(7)13)18(16,17)14-2-4(15)3-14/h1,4,15H,2-3,13H2.
What are the key properties of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol?
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol has a molecular weight of 359.60 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol is sourced from PubChem (CID 107212145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).