N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline

C20H26N4O4S2 — CID 25392043

IUPACN-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
SMILESCSc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O4S2/c1-21-10-12-23(13-11-21)30(27,28)18-8-9-19(20(14-18)24(25)26)22(2)15-16-4-6-17(29-3)7-5-16/h4-9,14H,10-13,15H2,1-3H3
InChIKeySRMXTXSFXLXLJC-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.89
Rot. Bonds7

About N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline

N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline (PubChem CID 25392043) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
PubChem CID25392043
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC NameN-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
SMILESCSc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O4S2/c1-21-10-12-23(13-11-21)30(27,28)18-8-9-19(20(14-18)24(25)26)22(2)15-16-4-6-17(29-3)7-5-16/h4-9,14H,10-13,15H2,1-3H3
InChIKeySRMXTXSFXLXLJC-UHFFFAOYSA-N
XLogP2.89
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.89
H-Bond Donors ≤ 50
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

N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 100710775
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 29108272
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
(3S)-3-[N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]butanenitrile
CID 95785250
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
The IUPAC name of N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline (CID 25392043) is N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline is CSc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
The InChIKey is SRMXTXSFXLXLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-21-10-12-23(13-11-21)30(27,28)18-8-9-19(20(14-18)24(25)26)22(2)15-16-4-6-17(29-3)7-5-16/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline has a molecular weight of 450.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 25392043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).