5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride

C14H20ClNO4S — CID 65398806

IUPAC5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
SMILESCc1oc(C(=O)NC2CCC(C)(C)CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-9-12(21(15,18)19)8-11(20-9)13(17)16-10-4-6-14(2,3)7-5-10/h8,10H,4-7H2,1-3H3,(H,16,17)
InChIKeyVHRYVTHLJCCBBV-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.21
Rot. Bonds3

About 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride

5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride (PubChem CID 65398806) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
PubChem CID65398806
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
SMILESCc1oc(C(=O)NC2CCC(C)(C)CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-9-12(21(15,18)19)8-11(20-9)13(17)16-10-4-6-14(2,3)7-5-10/h8,10H,4-7H2,1-3H3,(H,16,17)
InChIKeyVHRYVTHLJCCBBV-UHFFFAOYSA-N
XLogP3.21
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
The IUPAC name of 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride (CID 65398806) is 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride.
What is the SMILES notation for 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
The canonical SMILES for 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride is Cc1oc(C(=O)NC2CCC(C)(C)CC2)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
The InChIKey is VHRYVTHLJCCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9-12(21(15,18)19)8-11(20-9)13(17)16-10-4-6-14(2,3)7-5-10/h8,10H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethylcyclohexyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride is sourced from PubChem (CID 65398806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).