ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate

C17H24N2O8S3 — CID 38996692

IUPACethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C17H24N2O8S3/c1-2-27-17(20)18-7-9-19(10-8-18)30(25,26)15-5-3-4-14(12-15)29(23,24)16-6-11-28(21,22)13-16/h3-5,12,16H,2,6-11,13H2,1H3/t16-/m0/s1
InChIKeyAKFOHBHNMVLUCH-INIZCTEOSA-N
MW480.59 g/mol
LogP0.11
Rot. Bonds5

About ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 38996692) has the molecular formula C17H24N2O8S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
PubChem CID38996692
Molecular FormulaC17H24N2O8S3
Molecular Weight480.59 g/mol
Exact Mass480.07
IUPAC Nameethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C17H24N2O8S3/c1-2-27-17(20)18-7-9-19(10-8-18)30(25,26)15-5-3-4-14(12-15)29(23,24)16-6-11-28(21,22)13-16/h3-5,12,16H,2,6-11,13H2,1H3/t16-/m0/s1
InChIKeyAKFOHBHNMVLUCH-INIZCTEOSA-N
XLogP0.11
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
CID 38996665
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
ethyl 2-[[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzoyl]amino]benzoate
CID 42363956
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 42363448
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234
ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
CID 2898676

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate (CID 38996692) is ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is AKFOHBHNMVLUCH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O8S3/c1-2-27-17(20)18-7-9-19(10-8-18)30(25,26)15-5-3-4-14(12-15)29(23,24)16-6-11-28(21,22)13-16/h3-5,12,16H,2,6-11,13H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 38996692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).