3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

C11H16ClNO4S — CID 65396394

IUPAC3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCC(C)CCOC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C11H16ClNO4S/c1-8(2)4-5-17-11(14)10-6-9(7-13(10)3)18(12,15)16/h6-8H,4-5H2,1-3H3
InChIKeyVIWBAOQTIUXIKN-UHFFFAOYSA-N
MW293.77 g/mol
LogP2.16
Rot. Bonds5

About 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 65396394) has the molecular formula C11H16ClNO4S and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID65396394
Molecular FormulaC11H16ClNO4S
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Name3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCC(C)CCOC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C11H16ClNO4S/c1-8(2)4-5-17-11(14)10-6-9(7-13(10)3)18(12,15)16/h6-8H,4-5H2,1-3H3
InChIKeyVIWBAOQTIUXIKN-UHFFFAOYSA-N
XLogP2.16
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
2-ethoxyethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396196
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65373925
cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 66322738
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
CID 114612712
5-[cyclopropyl(3-methylbutyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 79005334
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65397331
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
CID 114611659
5-[ethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366824

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (CID 65396394) is 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is CC(C)CCOC(=O)c1cc(S(=O)(=O)Cl)cn1C.
What is the InChIKey of 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is VIWBAOQTIUXIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4S/c1-8(2)4-5-17-11(14)10-6-9(7-13(10)3)18(12,15)16/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 293.77 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 65396394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).