ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate

C23H29N3O5S — CID 1148700

IUPACethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-4-31-23(28)25-14-12-24(13-15-25)22(27)17-26(20-11-10-18(2)19(3)16-20)32(29,30)21-8-6-5-7-9-21/h5-11,16H,4,12-15,17H2,1-3H3
InChIKeyNDBFEAQQRPTKNU-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate (PubChem CID 1148700) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate
PubChem CID1148700
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nameethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-4-31-23(28)25-14-12-24(13-15-25)22(27)17-26(20-11-10-18(2)19(3)16-20)32(29,30)21-8-6-5-7-9-21/h5-11,16H,4,12-15,17H2,1-3H3
InChIKeyNDBFEAQQRPTKNU-UHFFFAOYSA-N
XLogP2.80
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate (CID 1148700) is ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate?
The InChIKey is NDBFEAQQRPTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-31-23(28)25-14-12-24(13-15-25)22(27)17-26(20-11-10-18(2)19(3)16-20)32(29,30)21-8-6-5-7-9-21/h5-11,16H,4,12-15,17H2,1-3H3.
What are the key properties of ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1148700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).