N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C21H28N4O6S — CID 4822752

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCOc1cccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1OC
InChIInChI=1S/C21H28N4O6S/c1-22-10-12-24(13-11-22)32(28,29)17-8-9-18(19(14-17)25(26)27)23(2)15-16-6-5-7-20(30-3)21(16)31-4/h5-9,14H,10-13,15H2,1-4H3
InChIKeyIPMYGAQMULMSOW-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.18
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 4822752) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID4822752
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCOc1cccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1OC
InChIInChI=1S/C21H28N4O6S/c1-22-10-12-24(13-11-22)32(28,29)17-8-9-18(19(14-17)25(26)27)23(2)15-16-6-5-7-20(30-3)21(16)31-4/h5-9,14H,10-13,15H2,1-4H3
InChIKeyIPMYGAQMULMSOW-UHFFFAOYSA-N
XLogP2.18
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 100710775
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 29108272
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9195190
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 9195193
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
(3S)-3-[N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]butanenitrile
CID 95785250
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 4822752) is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is COc1cccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is IPMYGAQMULMSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-22-10-12-24(13-11-22)32(28,29)17-8-9-18(19(14-17)25(26)27)23(2)15-16-6-5-7-20(30-3)21(16)31-4/h5-9,14H,10-13,15H2,1-4H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 464.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 4822752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).