3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C18H21ClN4O3S2 — CID 91925979

IUPAC3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN1Cc1cccnc1
InChIInChI=1S/C18H21ClN4O3S2/c19-16-3-4-17(27-16)28(25,26)23-10-8-21(9-11-23)15-5-7-22(18(15)24)13-14-2-1-6-20-12-14/h1-4,6,12,15H,5,7-11,13H2
InChIKeyYOKUBQZZBMAWAT-UHFFFAOYSA-N
MW440.98 g/mol
LogP1.90
Rot. Bonds5

About 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 91925979) has the molecular formula C18H21ClN4O3S2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
PubChem CID91925979
Molecular FormulaC18H21ClN4O3S2
Molecular Weight440.98 g/mol
Exact Mass440.07
IUPAC Name3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN1Cc1cccnc1
InChIInChI=1S/C18H21ClN4O3S2/c19-16-3-4-17(27-16)28(25,26)23-10-8-21(9-11-23)15-5-7-22(18(15)24)13-14-2-1-6-20-12-14/h1-4,6,12,15H,5,7-11,13H2
InChIKeyYOKUBQZZBMAWAT-UHFFFAOYSA-N
XLogP1.90
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 91925979) is 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is O=C1C(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN1Cc1cccnc1.
What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is YOKUBQZZBMAWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S2/c19-16-3-4-17(27-16)28(25,26)23-10-8-21(9-11-23)15-5-7-22(18(15)24)13-14-2-1-6-20-12-14/h1-4,6,12,15H,5,7-11,13H2.
What are the key properties of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 440.98 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).