4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

C12H13Br2NO5S — CID 66249504

IUPAC4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NO5S/c1-12(11(16)17)6-20-5-10(12)15-21(18,19)9-4-7(13)2-3-8(9)14/h2-4,10,15H,5-6H2,1H3,(H,16,17)
InChIKeyMZCANYZWTBNFHT-UHFFFAOYSA-N
MW443.11 g/mol
LogP1.98
Rot. Bonds4

About 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249504) has the molecular formula C12H13Br2NO5S and a molecular weight of 443.11 g/mol. Its IUPAC name is 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249504
Molecular FormulaC12H13Br2NO5S
Molecular Weight443.11 g/mol
Exact Mass440.89
IUPAC Name4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NO5S/c1-12(11(16)17)6-20-5-10(12)15-21(18,19)9-4-7(13)2-3-8(9)14/h2-4,10,15H,5-6H2,1H3,(H,16,17)
InChIKeyMZCANYZWTBNFHT-UHFFFAOYSA-N
XLogP1.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.11
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66249503
4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 80577391
4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 105399858
3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66248133
4-(methanesulfonamido)-3-methyloxolane-3-carboxylic acid
CID 66249115
2,5-dibromo-N-(2,2-dimethylcyclopentyl)benzenesulfonamide
CID 79872231
4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66255482
N-(2-aminocyclopropyl)-2,5-dibromobenzenesulfonamide
CID 43596915
2,5-dibromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634630
3-methyl-4-(2-methylpropylsulfamoylamino)oxolane-3-carboxylic acid
CID 114814704
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (CID 66249504) is 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is MZCANYZWTBNFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO5S/c1-12(11(16)17)6-20-5-10(12)15-21(18,19)9-4-7(13)2-3-8(9)14/h2-4,10,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 443.11 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).