2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C21H26N4O5S — CID 55437581

IUPAC2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O5S/c1-3-22(18-7-5-4-6-8-18)16-21(26)23-11-13-24(14-12-23)31(29,30)20-15-19(25(27)28)10-9-17(20)2/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyCNBREEPCOWAAJO-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.26
Rot. Bonds7

About 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 55437581) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID55437581
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O5S/c1-3-22(18-7-5-4-6-8-18)16-21(26)23-11-13-24(14-12-23)31(29,30)20-15-19(25(27)28)10-9-17(20)2/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyCNBREEPCOWAAJO-UHFFFAOYSA-N
XLogP2.26
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 55437581) is 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is CCN(CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1ccccc1.
What is the InChIKey of 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CNBREEPCOWAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-3-22(18-7-5-4-6-8-18)16-21(26)23-11-13-24(14-12-23)31(29,30)20-15-19(25(27)28)10-9-17(20)2/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 446.53 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55437581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).