1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid

C12H13Br2NO4S — CID 115450230

IUPAC1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(Br)c(S(=O)(=O)NCC2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C12H13Br2NO4S/c1-7-4-9(14)10(5-8(7)13)20(18,19)15-6-12(2-3-12)11(16)17/h4-5,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyPVWBMERQOYHPAT-UHFFFAOYSA-N
MW427.11 g/mol
LogP2.66
Rot. Bonds5

About 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450230) has the molecular formula C12H13Br2NO4S and a molecular weight of 427.11 g/mol. Its IUPAC name is 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450230
Molecular FormulaC12H13Br2NO4S
Molecular Weight427.11 g/mol
Exact Mass424.89
IUPAC Name1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(Br)c(S(=O)(=O)NCC2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C12H13Br2NO4S/c1-7-4-9(14)10(5-8(7)13)20(18,19)15-6-12(2-3-12)11(16)17/h4-5,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyPVWBMERQOYHPAT-UHFFFAOYSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
1-[[(2,5-dimethylthiophen-3-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433168
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445428
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid (CID 115450230) is 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid is Cc1cc(Br)c(S(=O)(=O)NCC2(C(=O)O)CC2)cc1Br.
What is the InChIKey of 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is PVWBMERQOYHPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO4S/c1-7-4-9(14)10(5-8(7)13)20(18,19)15-6-12(2-3-12)11(16)17/h4-5,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 427.11 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).