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

C12H14BrNO4S — CID 81164226

IUPAC1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)O)CCC2)c(Br)c1
InChIInChI=1S/C12H14BrNO4S/c1-8-3-4-10(9(13)7-8)19(17,18)14-12(11(15)16)5-2-6-12/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyQPNNUQMBDNPGMY-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.04
Rot. Bonds4

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

1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (PubChem CID 81164226) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
PubChem CID81164226
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)O)CCC2)c(Br)c1
InChIInChI=1S/C12H14BrNO4S/c1-8-3-4-10(9(13)7-8)19(17,18)14-12(11(15)16)5-2-6-12/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyQPNNUQMBDNPGMY-UHFFFAOYSA-N
XLogP2.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (CID 81164226) is 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCC2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is QPNNUQMBDNPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-3-4-10(9(13)7-8)19(17,18)14-12(11(15)16)5-2-6-12/h3-4,7,14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).