1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide

C15H18N2O4S — CID 51083269

IUPAC1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)NS(C)(=O)=O)c2C)c1
InChIInChI=1S/C15H18N2O4S/c1-10-8-14(15(18)16-22(4,19)20)11(2)17(10)12-6-5-7-13(9-12)21-3/h5-9H,1-4H3,(H,16,18)
InChIKeyPENDCQGRSDNSSU-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.79
Rot. Bonds4

About 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide

1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide (PubChem CID 51083269) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
PubChem CID51083269
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)NS(C)(=O)=O)c2C)c1
InChIInChI=1S/C15H18N2O4S/c1-10-8-14(15(18)16-22(4,19)20)11(2)17(10)12-6-5-7-13(9-12)21-3/h5-9H,1-4H3,(H,16,18)
InChIKeyPENDCQGRSDNSSU-UHFFFAOYSA-N
XLogP1.79
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide (CID 51083269) is 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide is COc1cccc(-n2c(C)cc(C(=O)NS(C)(=O)=O)c2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is PENDCQGRSDNSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10-8-14(15(18)16-22(4,19)20)11(2)17(10)12-6-5-7-13(9-12)21-3/h5-9H,1-4H3,(H,16,18).
What are the key properties of 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide?
1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 51083269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).