3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid

C12H14BrNO5S — CID 138031774

IUPAC3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NC2CC(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C12H14BrNO5S/c1-19-9-2-3-11(10(13)6-9)20(17,18)14-8-4-7(5-8)12(15)16/h2-3,6-8,14H,4-5H2,1H3,(H,15,16)
InChIKeyUGUCKIMKFDHKIP-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.60
Rot. Bonds5

About 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid

3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (PubChem CID 138031774) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
PubChem CID138031774
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NC2CC(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C12H14BrNO5S/c1-19-9-2-3-11(10(13)6-9)20(17,18)14-8-4-7(5-8)12(15)16/h2-3,6-8,14H,4-5H2,1H3,(H,15,16)
InChIKeyUGUCKIMKFDHKIP-UHFFFAOYSA-N
XLogP1.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyano-2-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045411
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 146127658
2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid
CID 103062531
cis-(1R,3S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321526
2-bromo-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725133
2-bromo-4-fluoro-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672165
3-[(6-methoxy-3-pyridinyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 146102616
N-(3-aminocyclobutyl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43597871
2-amino-N-(4-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 29037342
4-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 110736336
(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
CID 68850296

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (CID 138031774) is 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is COc1ccc(S(=O)(=O)NC2CC(C(=O)O)C2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is UGUCKIMKFDHKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-19-9-2-3-11(10(13)6-9)20(17,18)14-8-4-7(5-8)12(15)16/h2-3,6-8,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 364.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138031774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).