cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

C14H20ClNO4S — CID 114611798

IUPACcyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCCCC1
InChIInChI=1S/C14H20ClNO4S/c1-2-16-9-12(21(15,18)19)8-13(16)14(17)20-10-11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3
InChIKeyJBVLPSONGDAGBC-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.17
Rot. Bonds5

About cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (PubChem CID 114611798) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
PubChem CID114611798
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Namecyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCCCC1
InChIInChI=1S/C14H20ClNO4S/c1-2-16-9-12(21(15,18)19)8-13(16)14(17)20-10-11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3
InChIKeyJBVLPSONGDAGBC-UHFFFAOYSA-N
XLogP3.17
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentylmethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611828
cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 66322738
cyclopropylmethyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611702
5-(cyclopentylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611207
5-(cyclobutylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611200
2-cyclobutylethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 106207038
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
cyclohexyl 1-ethyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612676
cyclopropylmethyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612665
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611837

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The IUPAC name of cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (CID 114611798) is cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is CCn1cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The InChIKey is JBVLPSONGDAGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-2-16-9-12(21(15,18)19)8-13(16)14(17)20-10-11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3.
What are the key properties of cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate has a molecular weight of 333.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 114611798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).