(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate

C12H16BrNO5S — CID 65381254

IUPAC(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCC1CCC(OC(=O)c2cc(S(N)(=O)=O)c(Br)o2)CC1
InChIInChI=1S/C12H16BrNO5S/c1-7-2-4-8(5-3-7)18-12(15)9-6-10(11(13)19-9)20(14,16)17/h6-8H,2-5H2,1H3,(H2,14,16,17)
InChIKeyPNFARKXJOIFXHM-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.42
Rot. Bonds3

About (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate

(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate (PubChem CID 65381254) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
PubChem CID65381254
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
SMILESCC1CCC(OC(=O)c2cc(S(N)(=O)=O)c(Br)o2)CC1
InChIInChI=1S/C12H16BrNO5S/c1-7-2-4-8(5-3-7)18-12(15)9-6-10(11(13)19-9)20(14,16)17/h6-8H,2-5H2,1H3,(H2,14,16,17)
InChIKeyPNFARKXJOIFXHM-UHFFFAOYSA-N
XLogP2.42
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate (CID 65381254) is (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate is CC1CCC(OC(=O)c2cc(S(N)(=O)=O)c(Br)o2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate?
The InChIKey is PNFARKXJOIFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-7-2-4-8(5-3-7)18-12(15)9-6-10(11(13)19-9)20(14,16)17/h6-8H,2-5H2,1H3,(H2,14,16,17).
What are the key properties of (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate?
(4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate has a molecular weight of 366.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 65381254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).