ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide

C24H32N4O5S — CID 143209201

IUPACethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
SMILESC=C.CCS(=O)(=O)N1CCN(c2ccc(C(C)c3ccccc3C(=O)NC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O5S.C2H4/c1-4-32(30,31)25-13-11-24(12-14-25)20-10-9-17(15-21(20)26(28)29)16(2)18-7-5-6-8-19(18)22(27)23-3;1-2/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,27);1-2H2
InChIKeyNRCXYBAQXPEHTG-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.38
Rot. Bonds7

About ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide

ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide (PubChem CID 143209201) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Nameethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
PubChem CID143209201
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Nameethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
SMILESC=C.CCS(=O)(=O)N1CCN(c2ccc(C(C)c3ccccc3C(=O)NC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O5S.C2H4/c1-4-32(30,31)25-13-11-24(12-14-25)20-10-9-17(15-21(20)26(28)29)16(2)18-7-5-6-8-19(18)22(27)23-3;1-2/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,27);1-2H2
InChIKeyNRCXYBAQXPEHTG-UHFFFAOYSA-N
XLogP3.38
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209121
2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene
CID 143209178
N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide
CID 143806162
1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one
CID 123241361
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916

Frequently Asked Questions

What is the IUPAC name of ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
The IUPAC name of ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide (CID 143209201) is ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide.
What is the SMILES notation for ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
The canonical SMILES for ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide is C=C.CCS(=O)(=O)N1CCN(c2ccc(C(C)c3ccccc3C(=O)NC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
The InChIKey is NRCXYBAQXPEHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S.C2H4/c1-4-32(30,31)25-13-11-24(12-14-25)20-10-9-17(15-21(20)26(28)29)16(2)18-7-5-6-8-19(18)22(27)23-3;1-2/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,27);1-2H2.
What are the key properties of ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide?
ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide has a molecular weight of 488.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 143209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).