(4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate

C14H21NO5S — CID 114342786

IUPAC(4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate
SMILESCc1oc(C(=O)OC2CCC(C)(C)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-9-12(21(15,17)18)8-11(19-9)13(16)20-10-4-6-14(2,3)7-5-10/h8,10H,4-7H2,1-3H3,(H2,15,17,18)
InChIKeyAPKYHHJISQZCKG-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.36
Rot. Bonds3

About (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate

(4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate (PubChem CID 114342786) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate
PubChem CID114342786
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name(4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate
SMILESCc1oc(C(=O)OC2CCC(C)(C)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-9-12(21(15,17)18)8-11(19-9)13(16)20-10-4-6-14(2,3)7-5-10/h8,10H,4-7H2,1-3H3,(H2,15,17,18)
InChIKeyAPKYHHJISQZCKG-UHFFFAOYSA-N
XLogP2.36
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate?
The IUPAC name of (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate (CID 114342786) is (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate is Cc1oc(C(=O)OC2CCC(C)(C)CC2)cc1S(N)(=O)=O.
What is the InChIKey of (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate?
The InChIKey is APKYHHJISQZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9-12(21(15,17)18)8-11(19-9)13(16)20-10-4-6-14(2,3)7-5-10/h8,10H,4-7H2,1-3H3,(H2,15,17,18).
What are the key properties of (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate?
(4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 5-methyl-4-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 114342786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).