1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol

C10H13BrN2O3S — CID 107212691

IUPAC1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
SMILESCC1(O)CN(S(=O)(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C10H13BrN2O3S/c1-10(14)5-13(6-10)17(15,16)7-2-3-8(11)9(12)4-7/h2-4,14H,5-6,12H2,1H3
InChIKeyCJEGVYUXTCQQCR-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.79
Rot. Bonds2

About 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol

1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol (PubChem CID 107212691) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
PubChem CID107212691
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
SMILESCC1(O)CN(S(=O)(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C10H13BrN2O3S/c1-10(14)5-13(6-10)17(15,16)7-2-3-8(11)9(12)4-7/h2-4,14H,5-6,12H2,1H3
InChIKeyCJEGVYUXTCQQCR-UHFFFAOYSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.79
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

4-(3-amino-4-bromophenyl)sulfonylpiperazine-1-sulfonamide
CID 115329028
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212764
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 115328626
1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107213011

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol?
The IUPAC name of 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol (CID 107212691) is 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol.
What is the SMILES notation for 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol?
The canonical SMILES for 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol is CC1(O)CN(S(=O)(=O)c2ccc(Br)c(N)c2)C1.
What is the InChIKey of 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol?
The InChIKey is CJEGVYUXTCQQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-10(14)5-13(6-10)17(15,16)7-2-3-8(11)9(12)4-7/h2-4,14H,5-6,12H2,1H3.
What are the key properties of 1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol?
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol has a molecular weight of 321.20 g/mol, XLogP of 0.79, 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-bromophenyl)sulfonyl-3-methylazetidin-3-ol is sourced from PubChem (CID 107212691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).