[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone

C20H21N5O5S2 — CID 94067915

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1C(=O)c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H21N5O5S2/c26-19(15-5-2-8-25(15)20(27)16-6-3-13-30-16)23-9-11-24(12-10-23)32(28,29)17-7-1-4-14-18(17)22-31-21-14/h1,3-4,6-7,13,15H,2,5,8-12H2/t15-/m1/s1
InChIKeyIZUUISFIVLAPPE-OAHLLOKOSA-N
MW475.55 g/mol
LogP1.42
Rot. Bonds4

About [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 94067915) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID94067915
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1C(=O)c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H21N5O5S2/c26-19(15-5-2-8-25(15)20(27)16-6-3-13-30-16)23-9-11-24(12-10-23)32(28,29)17-7-1-4-14-18(17)22-31-21-14/h1,3-4,6-7,13,15H,2,5,8-12H2/t15-/m1/s1
InChIKeyIZUUISFIVLAPPE-OAHLLOKOSA-N
XLogP1.42
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55974120
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55973873
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 20862264
4-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 55339067
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368689
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone (CID 94067915) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone is O=C([C@H]1CCCN1C(=O)c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is IZUUISFIVLAPPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c26-19(15-5-2-8-25(15)20(27)16-6-3-13-30-16)23-9-11-24(12-10-23)32(28,29)17-7-1-4-14-18(17)22-31-21-14/h1,3-4,6-7,13,15H,2,5,8-12H2/t15-/m1/s1.
What are the key properties of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 475.55 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 94067915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).