ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate

C16H23N3O5S — CID 2212317

IUPACethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1
InChIInChI=1S/C16H23N3O5S/c1-4-24-16(21)19-11-9-18(10-12-19)15(20)13-7-5-6-8-14(13)17(2)25(3,22)23/h5-8H,4,9-12H2,1-3H3
InChIKeyJWQBGTFPGAFAQB-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.00
Rot. Bonds4

About ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 2212317) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID2212317
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Nameethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1
InChIInChI=1S/C16H23N3O5S/c1-4-24-16(21)19-11-9-18(10-12-19)15(20)13-7-5-6-8-14(13)17(2)25(3,22)23/h5-8H,4,9-12H2,1-3H3
InChIKeyJWQBGTFPGAFAQB-UHFFFAOYSA-N
XLogP1.00
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate (CID 2212317) is ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is JWQBGTFPGAFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-4-24-16(21)19-11-9-18(10-12-19)15(20)13-7-5-6-8-14(13)17(2)25(3,22)23/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2212317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).