methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate

C16H19NO4S — CID 56984779

IUPACmethyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate
SMILESCOC(=O)C(C)(CCc1ccccc1)S(=O)(=O)c1ccc[nH]1
InChIInChI=1S/C16H19NO4S/c1-16(15(18)21-2,11-10-13-7-4-3-5-8-13)22(19,20)14-9-6-12-17-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeyPJGOJGDHDJMRHO-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate

methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate (PubChem CID 56984779) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate
PubChem CID56984779
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate
SMILESCOC(=O)C(C)(CCc1ccccc1)S(=O)(=O)c1ccc[nH]1
InChIInChI=1S/C16H19NO4S/c1-16(15(18)21-2,11-10-13-7-4-3-5-8-13)22(19,20)14-9-6-12-17-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeyPJGOJGDHDJMRHO-UHFFFAOYSA-N
XLogP2.35
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate?
The IUPAC name of methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate (CID 56984779) is methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate.
What is the SMILES notation for methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate?
The canonical SMILES for methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate is COC(=O)C(C)(CCc1ccccc1)S(=O)(=O)c1ccc[nH]1.
What is the InChIKey of methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate?
The InChIKey is PJGOJGDHDJMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-16(15(18)21-2,11-10-13-7-4-3-5-8-13)22(19,20)14-9-6-12-17-14/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate?
methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate has a molecular weight of 321.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-phenyl-2-(1H-pyrrol-2-ylsulfonyl)butanoate is sourced from PubChem (CID 56984779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).