3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

C12H18ClNO4S — CID 114611837

IUPAC3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OC(C)C(C)C
InChIInChI=1S/C12H18ClNO4S/c1-5-14-7-10(19(13,16)17)6-11(14)12(15)18-9(4)8(2)3/h6-9H,5H2,1-4H3
InChIKeyQWPIVLDRXHAXLI-UHFFFAOYSA-N
MW307.80 g/mol
LogP2.64
Rot. Bonds5

About 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate

3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (PubChem CID 114611837) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
PubChem CID114611837
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Cl)cc1C(=O)OC(C)C(C)C
InChIInChI=1S/C12H18ClNO4S/c1-5-14-7-10(19(13,16)17)6-11(14)12(15)18-9(4)8(2)3/h6-9H,5H2,1-4H3
InChIKeyQWPIVLDRXHAXLI-UHFFFAOYSA-N
XLogP2.64
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
1-ethyl-5-(3-ethylpentan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611399
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611798
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
1-ethyl-5-(propylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114610913
5-(1-cyclopropylpropan-2-ylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611416
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
CID 114611659
1-ethyl-5-[ethyl(2-methoxyethyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 114611287
5-(cyclobutylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611200
5-(cyclopentylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611207

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate (CID 114611837) is 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is CCn1cc(S(=O)(=O)Cl)cc1C(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
The InChIKey is QWPIVLDRXHAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-5-14-7-10(19(13,16)17)6-11(14)12(15)18-9(4)8(2)3/h6-9H,5H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate?
3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate has a molecular weight of 307.80 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 114611837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).