1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one

C13H19N3O4S — CID 97012816

IUPAC1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CCN1
InChIInChI=1S/C13H19N3O4S/c17-13-5-8-15(9-6-14-13)21(18,19)16-7-1-3-11(16)12-4-2-10-20-12/h2,4,10-11H,1,3,5-9H2,(H,14,17)/t11-/m1/s1
InChIKeyDXHPJFRABTVOGB-LLVKDONJSA-N
MW313.38 g/mol
LogP0.48
Rot. Bonds3

About 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one

1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one (PubChem CID 97012816) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one
PubChem CID97012816
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CCN1
InChIInChI=1S/C13H19N3O4S/c17-13-5-8-15(9-6-14-13)21(18,19)16-7-1-3-11(16)12-4-2-10-20-12/h2,4,10-11H,1,3,5-9H2,(H,14,17)/t11-/m1/s1
InChIKeyDXHPJFRABTVOGB-LLVKDONJSA-N
XLogP0.48
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(cyclopropylmethyl)-4-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperazine
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2-(furan-2-yl)-N-(6-oxopiperidin-3-yl)pyrrolidine-1-sulfonamide
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2-[(2R)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]pyridine
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2-[(2S)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]-1H-pyrrole
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2-[(2S)-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]pyridine
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(3R)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-3-methoxypiperidine
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(3S)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 96510678
(2S)-2-(furan-2-yl)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]pyrrolidine-1-sulfonamide
CID 96510995
(3S)-3-ethoxy-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperidine
CID 124865994
(2S)-4-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylmorpholine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one (CID 97012816) is 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CCN1.
What is the InChIKey of 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one?
The InChIKey is DXHPJFRABTVOGB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O4S/c17-13-5-8-15(9-6-14-13)21(18,19)16-7-1-3-11(16)12-4-2-10-20-12/h2,4,10-11H,1,3,5-9H2,(H,14,17)/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one?
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one has a molecular weight of 313.38 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 97012816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).