ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate

C15H22ClNO4S — CID 90036565

IUPACethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)n1CC1CCCCC1
InChIInChI=1S/C15H22ClNO4S/c1-3-21-15(18)13-9-14(22(16,19)20)11(2)17(13)10-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3
InChIKeyFGOICWTWARJCIW-UHFFFAOYSA-N
MW347.86 g/mol
LogP3.48
Rot. Bonds5

About ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate

ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate (PubChem CID 90036565) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate
PubChem CID90036565
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Nameethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)n1CC1CCCCC1
InChIInChI=1S/C15H22ClNO4S/c1-3-21-15(18)13-9-14(22(16,19)20)11(2)17(13)10-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3
InChIKeyFGOICWTWARJCIW-UHFFFAOYSA-N
XLogP3.48
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611798
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
cyclohexylmethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374723
ethyl 1-(cyclohexylmethyl)-2,4-dimethyldiazete-3-carboxylate
CID 90330259
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 66322738
cyclopentylmethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611828
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate (CID 90036565) is ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)Cl)c(C)n1CC1CCCCC1.
What is the InChIKey of ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate?
The InChIKey is FGOICWTWARJCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-3-21-15(18)13-9-14(22(16,19)20)11(2)17(13)10-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate?
ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate has a molecular weight of 347.86 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 90036565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).