ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C18H23N5O5S2 — CID 92665080

IUPACethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H23N5O5S2/c1-2-28-18(25)22-11-9-21(10-12-22)17(24)14-6-4-8-23(14)30(26,27)15-7-3-5-13-16(15)20-29-19-13/h3,5,7,14H,2,4,6,8-12H2,1H3/t14-/m0/s1
InChIKeySQQQUXTVBGSMTF-AWEZNQCLSA-N
MW453.55 g/mol
LogP1.15
Rot. Bonds4

About ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 92665080) has the molecular formula C18H23N5O5S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID92665080
Molecular FormulaC18H23N5O5S2
Molecular Weight453.55 g/mol
Exact Mass453.11
IUPAC Nameethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H23N5O5S2/c1-2-28-18(25)22-11-9-21(10-12-22)17(24)14-6-4-8-23(14)30(26,27)15-7-3-5-13-16(15)20-29-19-13/h3,5,7,14H,2,4,6,8-12H2,1H3/t14-/m0/s1
InChIKeySQQQUXTVBGSMTF-AWEZNQCLSA-N
XLogP1.15
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 20862264
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 20862275
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 6622457
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23791142
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone
CID 2320040
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 92665080) is ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is SQQQUXTVBGSMTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O5S2/c1-2-28-18(25)22-11-9-21(10-12-22)17(24)14-6-4-8-23(14)30(26,27)15-7-3-5-13-16(15)20-29-19-13/h3,5,7,14H,2,4,6,8-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 92665080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).