1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one

C13H13NO3S — CID 91546573

IUPAC1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H13NO3S/c1-11(15)9-12-7-8-14(10-12)18(16,17)13-5-3-2-4-6-13/h2-8,10H,9H2,1H3
InChIKeyHNZLWOQLHXDVHI-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.86
Rot. Bonds4

About 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one

1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one (PubChem CID 91546573) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one
PubChem CID91546573
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H13NO3S/c1-11(15)9-12-7-8-14(10-12)18(16,17)13-5-3-2-4-6-13/h2-8,10H,9H2,1H3
InChIKeyHNZLWOQLHXDVHI-UHFFFAOYSA-N
XLogP1.86
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one (CID 91546573) is 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one is CC(=O)Cc1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one?
The InChIKey is HNZLWOQLHXDVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-11(15)9-12-7-8-14(10-12)18(16,17)13-5-3-2-4-6-13/h2-8,10H,9H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one?
1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one has a molecular weight of 263.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrol-3-yl]propan-2-one is sourced from PubChem (CID 91546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).