N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide

C24H23N5O8S — CID 17319594

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C24H23N5O8S/c1-37-23-5-3-2-4-22(23)26-10-12-27(13-11-26)38(35,36)21-8-6-18(7-9-21)25-24(30)17-14-19(28(31)32)16-20(15-17)29(33)34/h2-9,14-16H,10-13H2,1H3,(H,25,30)
InChIKeyHJYKGBGPRZWEJJ-UHFFFAOYSA-N
MW541.54 g/mol
LogP3.27
Rot. Bonds8

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide (PubChem CID 17319594) has the molecular formula C24H23N5O8S and a molecular weight of 541.54 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide
PubChem CID17319594
Molecular FormulaC24H23N5O8S
Molecular Weight541.54 g/mol
Exact Mass541.13
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C24H23N5O8S/c1-37-23-5-3-2-4-22(23)26-10-12-27(13-11-26)38(35,36)21-8-6-18(7-9-21)25-24(30)17-14-19(28(31)32)16-20(15-17)29(33)34/h2-9,14-16H,10-13H2,1H3,(H,25,30)
InChIKeyHJYKGBGPRZWEJJ-UHFFFAOYSA-N
XLogP3.27
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17320426
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
CID 17191829
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpentanamide
CID 17320775
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
2-(4-bromophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 17320534
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 41093278
3-ethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]propanamide
CID 17321608
2-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 17320520
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide (CID 17319594) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide is COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide?
The InChIKey is HJYKGBGPRZWEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O8S/c1-37-23-5-3-2-4-22(23)26-10-12-27(13-11-26)38(35,36)21-8-6-18(7-9-21)25-24(30)17-14-19(28(31)32)16-20(15-17)29(33)34/h2-9,14-16H,10-13H2,1H3,(H,25,30).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide has a molecular weight of 541.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 17319594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).