4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

C20H21N5O5S2 — CID 55339067

IUPAC4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CN1Cc1ccco1
InChIInChI=1S/C20H21N5O5S2/c26-18-11-14(12-24(18)13-15-3-2-10-30-15)20(27)23-6-8-25(9-7-23)32(28,29)17-5-1-4-16-19(17)22-31-21-16/h1-5,10,14H,6-9,11-13H2
InChIKeyMRTSOOWTSZAHIU-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.17
Rot. Bonds5

About 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (PubChem CID 55339067) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
PubChem CID55339067
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CN1Cc1ccco1
InChIInChI=1S/C20H21N5O5S2/c26-18-11-14(12-24(18)13-15-3-2-10-30-15)20(27)23-6-8-25(9-7-23)32(28,29)17-5-1-4-16-19(17)22-31-21-16/h1-5,10,14H,6-9,11-13H2
InChIKeyMRTSOOWTSZAHIU-UHFFFAOYSA-N
XLogP1.17
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 55619923
(4R)-1-(furan-2-ylmethyl)-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 2450049
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 94067915
1-(furan-2-ylmethyl)-4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 112763061
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
4-(4-benzhydrylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 43002728
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
1-(furan-2-ylmethyl)-4-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55950449
1-(furan-2-ylmethyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51263184
(4R)-1-(furan-2-ylmethyl)-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017405
(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 97078833
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 51144926

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (CID 55339067) is 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CN1Cc1ccco1.
What is the InChIKey of 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is MRTSOOWTSZAHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c26-18-11-14(12-24(18)13-15-3-2-10-30-15)20(27)23-6-8-25(9-7-23)32(28,29)17-5-1-4-16-19(17)22-31-21-16/h1-5,10,14H,6-9,11-13H2.
What are the key properties of 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 475.55 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 55339067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).