ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate

C13H19ClN3O5S2+ — CID 9304373

IUPACethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O5S2/c1-2-22-13(19)15-11(18)9-16-5-7-17(8-6-16)24(20,21)12-4-3-10(14)23-12/h3-4H,2,5-9H2,1H3,(H,15,18,19)/p+1
InChIKeyKTBRUGNVENQOKW-UHFFFAOYSA-O
MW396.90 g/mol
LogP-0.44
Rot. Bonds5

About ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate

ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate (PubChem CID 9304373) has the molecular formula C13H19ClN3O5S2+ and a molecular weight of 396.90 g/mol. Its IUPAC name is ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
PubChem CID9304373
Molecular FormulaC13H19ClN3O5S2+
Molecular Weight396.90 g/mol
Exact Mass396.04
IUPAC Nameethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O5S2/c1-2-22-13(19)15-11(18)9-16-5-7-17(8-6-16)24(20,21)12-4-3-10(14)23-12/h3-4H,2,5-9H2,1H3,(H,15,18,19)/p+1
InChIKeyKTBRUGNVENQOKW-UHFFFAOYSA-O
XLogP-0.44
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9304360
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
methyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 9304423
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
CID 8587066
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9393606
ethyl 4-[(5-chlorothiophen-2-yl)sulfonylamino]piperidine-1-carboxylate
CID 2815498
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate (CID 9304373) is ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate is CCOC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
The InChIKey is KTBRUGNVENQOKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18ClN3O5S2/c1-2-22-13(19)15-11(18)9-16-5-7-17(8-6-16)24(20,21)12-4-3-10(14)23-12/h3-4H,2,5-9H2,1H3,(H,15,18,19)/p+1.
What are the key properties of ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate has a molecular weight of 396.90 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate is sourced from PubChem (CID 9304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).