2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid

C12H14BrNO5S — CID 154766964

IUPAC2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)CC2CCCO2)c1Br
InChIInChI=1S/C12H14BrNO5S/c13-11-9(12(15)16)4-1-5-10(11)14-20(17,18)7-8-3-2-6-19-8/h1,4-5,8,14H,2-3,6-7H2,(H,15,16)
InChIKeyFPRGNSCTDWBSQP-UHFFFAOYSA-N
MW364.22 g/mol
LogP2.07
Rot. Bonds5

About 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid

2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid (PubChem CID 154766964) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
PubChem CID154766964
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)CC2CCCO2)c1Br
InChIInChI=1S/C12H14BrNO5S/c13-11-9(12(15)16)4-1-5-10(11)14-20(17,18)7-8-3-2-6-19-8/h1,4-5,8,14H,2-3,6-7H2,(H,15,16)
InChIKeyFPRGNSCTDWBSQP-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 113271470
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
2-(oxolan-2-ylmethylsulfonylamino)benzenesulfonyl fluoride
CID 116814305
2-methyl-3-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247225
N-[2-(methylaminomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 63247176
4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 136562330
4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
CID 107800988
2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
CID 63246519
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The IUPAC name of 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid (CID 154766964) is 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid is O=C(O)c1cccc(NS(=O)(=O)CC2CCCO2)c1Br.
What is the InChIKey of 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The InChIKey is FPRGNSCTDWBSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-11-9(12(15)16)4-1-5-10(11)14-20(17,18)7-8-3-2-6-19-8/h1,4-5,8,14H,2-3,6-7H2,(H,15,16).
What are the key properties of 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid has a molecular weight of 364.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 154766964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).