ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

C17H23N3O5S — CID 109062305

IUPACethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1
InChIInChI=1S/C17H23N3O5S/c1-2-25-17(22)19-8-10-20(11-9-19)26(23,24)15-5-3-4-13(12-15)16(21)18-14-6-7-14/h3-5,12,14H,2,6-11H2,1H3,(H,18,21)
InChIKeyTWEAAXIBTYYKRG-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.04
Rot. Bonds5

About ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 109062305) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID109062305
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Nameethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1
InChIInChI=1S/C17H23N3O5S/c1-2-25-17(22)19-8-10-20(11-9-19)26(23,24)15-5-3-4-13(12-15)16(21)18-14-6-7-14/h3-5,12,14H,2,6-11H2,1H3,(H,18,21)
InChIKeyTWEAAXIBTYYKRG-UHFFFAOYSA-N
XLogP1.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-(propylsulfamoyl)benzoyl]amino]piperidine-1-carboxylate
CID 109061890
3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 5202113
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 124785712
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]piperidine-1-carboxylate
CID 42910636
N-(1-methylpiperidin-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 50947164
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
ethyl 4-[[3-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 59406387
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 109062305) is ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1.
What is the InChIKey of ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is TWEAAXIBTYYKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-2-25-17(22)19-8-10-20(11-9-19)26(23,24)15-5-3-4-13(12-15)16(21)18-14-6-7-14/h3-5,12,14H,2,6-11H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 109062305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).