ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate

C21H25N3O6S — CID 162408086

IUPACethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(Cc2ccccc2)NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O6S/c1-2-30-21(25)15-19-17(14-16-8-4-3-5-9-16)22-12-13-23(19)31(28,29)20-11-7-6-10-18(20)24(26)27/h3-11,17,19,22H,2,12-15H2,1H3
InChIKeyGXJRUMYJQAZIFY-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.12
Rot. Bonds8

About ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate

ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate (PubChem CID 162408086) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
PubChem CID162408086
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(Cc2ccccc2)NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O6S/c1-2-30-21(25)15-19-17(14-16-8-4-3-5-9-16)22-12-13-23(19)31(28,29)20-11-7-6-10-18(20)24(26)27/h3-11,17,19,22H,2,12-15H2,1H3
InChIKeyGXJRUMYJQAZIFY-UHFFFAOYSA-N
XLogP2.12
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

Ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359112
Diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040756
ethyl 2-benzyl-3,3,3-trifluoro-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoate
CID 10963020
2-Ethyl 6-methyl 3,5-bis(4-(hydroxy(oxido)amino)phenyl)-2,6-thiomorpholinedicarboxylate 1,1-dioxide
CID 373601
oNos-Ala-Phe(4-CF3)-OMe
CID 126559219
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 134583867
Methyl 3-(2-fluoro-4-methylphenyl)-2-[2-[(2-nitrophenyl)sulfonylamino]propanoylamino]propanoate
CID 134583868
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
CID 138628337
methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 138659740
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate
CID 138659846
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 138659930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate (CID 162408086) is ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate is CCOC(=O)CC1C(Cc2ccccc2)NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
The InChIKey is GXJRUMYJQAZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-2-30-21(25)15-19-17(14-16-8-4-3-5-9-16)22-12-13-23(19)31(28,29)20-11-7-6-10-18(20)24(26)27/h3-11,17,19,22H,2,12-15H2,1H3.
What are the key properties of ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate?
ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate has a molecular weight of 447.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate is sourced from PubChem (CID 162408086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).