1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

C19H21NO5S2 — CID 97354987

IUPAC1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO5S2/c1-15(21)16-9-11-19(12-10-16)27(24,25)20-13-5-6-17(20)14-26(22,23)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3/t17-/m1/s1
InChIKeyIOMCWKQKXWFVIJ-QGZVFWFLSA-N
MW407.51 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 97354987) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID97354987
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO5S2/c1-15(21)16-9-11-19(12-10-16)27(24,25)20-13-5-6-17(20)14-26(22,23)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3/t17-/m1/s1
InChIKeyIOMCWKQKXWFVIJ-QGZVFWFLSA-N
XLogP2.52
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 97354987) is 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is IOMCWKQKXWFVIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-15(21)16-9-11-19(12-10-16)27(24,25)20-13-5-6-17(20)14-26(22,23)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 407.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 97354987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).