2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole

C17H15NO3S — CID 22403085

IUPAC2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)cc1-c1ccc[nH]1
InChIInChI=1S/C17H15NO3S/c1-21-17-10-9-14(12-15(17)16-8-5-11-18-16)22(19,20)13-6-3-2-4-7-13/h2-12,18H,1H3
InChIKeyPVJITHYYHGFWLX-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.52
Rot. Bonds4

About 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole

2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole (PubChem CID 22403085) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole
PubChem CID22403085
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)cc1-c1ccc[nH]1
InChIInChI=1S/C17H15NO3S/c1-21-17-10-9-14(12-15(17)16-8-5-11-18-16)22(19,20)13-6-3-2-4-7-13/h2-12,18H,1H3
InChIKeyPVJITHYYHGFWLX-UHFFFAOYSA-N
XLogP3.52
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole?
The IUPAC name of 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole (CID 22403085) is 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole?
The canonical SMILES for 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole is COc1ccc(S(=O)(=O)c2ccccc2)cc1-c1ccc[nH]1.
What is the InChIKey of 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole?
The InChIKey is PVJITHYYHGFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-21-17-10-9-14(12-15(17)16-8-5-11-18-16)22(19,20)13-6-3-2-4-7-13/h2-12,18H,1H3.
What are the key properties of 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole?
2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole has a molecular weight of 313.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrole is sourced from PubChem (CID 22403085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).