3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

C12H13BrNO5S- — CID 7174653

IUPAC3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESO=C([O-])c1cc(Br)cc(S(=O)(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H14BrNO5S/c13-9-4-8(12(15)16)5-11(6-9)20(17,18)14-7-10-2-1-3-19-10/h4-6,10,14H,1-3,7H2,(H,15,16)/p-1/t10-/m0/s1
InChIKeyZARANOWLGWMYGK-JTQLQIEISA-M
MW363.21 g/mol
LogP0.27
Rot. Bonds5

About 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (PubChem CID 7174653) has the molecular formula C12H13BrNO5S- and a molecular weight of 363.21 g/mol. Its IUPAC name is 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Name3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
PubChem CID7174653
Molecular FormulaC12H13BrNO5S-
Molecular Weight363.21 g/mol
Exact Mass361.97
IUPAC Name3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESO=C([O-])c1cc(Br)cc(S(=O)(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H14BrNO5S/c13-9-4-8(12(15)16)5-11(6-9)20(17,18)14-7-10-2-1-3-19-10/h4-6,10,14H,1-3,7H2,(H,15,16)/p-1/t10-/m0/s1
InChIKeyZARANOWLGWMYGK-JTQLQIEISA-M
XLogP0.27
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
N-[(4-bromothiophen-2-yl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55867907
N,2-dimethyl-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 7477477

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The IUPAC name of 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (CID 7174653) is 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The canonical SMILES for 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is O=C([O-])c1cc(Br)cc(S(=O)(=O)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The InChIKey is ZARANOWLGWMYGK-JTQLQIEISA-M. The full InChI is InChI=1S/C12H14BrNO5S/c13-9-4-8(12(15)16)5-11(6-9)20(17,18)14-7-10-2-1-3-19-10/h4-6,10,14H,1-3,7H2,(H,15,16)/p-1/t10-/m0/s1.
What are the key properties of 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate has a molecular weight of 363.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 7174653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).