4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide

C20H24N4O6S — CID 1290529

IUPAC4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O6S/c1-3-30-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)22-10-12-23(13-11-22)31(2,28)29/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyZAGRGBICLSBMRC-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.33
Rot. Bonds7

About 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide

4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 1290529) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID1290529
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O6S/c1-3-30-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)22-10-12-23(13-11-22)31(2,28)29/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyZAGRGBICLSBMRC-UHFFFAOYSA-N
XLogP2.33
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-methoxy-3-nitro-N-phenylbenzamide
CID 7331
N-[4-(benzyloxy)phenyl]-3-nitro-4-methoxybenzamide
CID 1219371
4-methoxy-3-nitro-N-phenethylbenzamide
CID 823655
N-(4-anilinophenyl)-4-methoxy-3-nitrobenzamide
CID 3256817
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1250240
4-methoxy-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966271
N-[(4-ethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753625
4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615279
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615420
4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615426
4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615717
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
CID 146616029

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide (CID 1290529) is 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is ZAGRGBICLSBMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-3-30-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)22-10-12-23(13-11-22)31(2,28)29/h4-9,14H,3,10-13H2,1-2H3,(H,21,25).
What are the key properties of 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 448.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1290529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).