1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

C12H13BrClNO4S — CID 115445482

IUPAC1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc(Br)cc2Cl)CCC1
InChIInChI=1S/C12H13BrClNO4S/c13-8-2-3-10(9(14)6-8)20(18,19)15-7-12(11(16)17)4-1-5-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)
InChIKeyJMYNWUAANALDHW-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.64
Rot. Bonds5

About 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445482) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445482
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc(Br)cc2Cl)CCC1
InChIInChI=1S/C12H13BrClNO4S/c13-8-2-3-10(9(14)6-8)20(18,19)15-7-12(11(16)17)4-1-5-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)
InChIKeyJMYNWUAANALDHW-UHFFFAOYSA-N
XLogP2.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433200
2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79845918
1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445500
1-[[(2,5-dichlorothiophen-3-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433117
1-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433142
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445428
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329
1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
4-bromo-2-chloro-N-(3,3-difluoro-2-hydroxypropyl)benzenesulfonamide
CID 113318776

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445482) is 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNS(=O)(=O)c2ccc(Br)cc2Cl)CCC1.
What is the InChIKey of 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is JMYNWUAANALDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c13-8-2-3-10(9(14)6-8)20(18,19)15-7-12(11(16)17)4-1-5-12/h2-3,6,15H,1,4-5,7H2,(H,16,17).
What are the key properties of 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 382.66 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).