N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C19H24N4O4S — CID 7923078

IUPACN-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1cc(C)cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-14-10-15(2)12-16(11-14)20-18-5-4-17(13-19(18)23(24)25)28(26,27)22-8-6-21(3)7-9-22/h4-5,10-13,20H,6-9H2,1-3H3
InChIKeyIVHKJXPPFRZMGX-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.89
Rot. Bonds5

About N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 7923078) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID7923078
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1cc(C)cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-14-10-15(2)12-16(11-14)20-18-5-4-17(13-19(18)23(24)25)28(26,27)22-8-6-21(3)7-9-22/h4-5,10-13,20H,6-9H2,1-3H3
InChIKeyIVHKJXPPFRZMGX-UHFFFAOYSA-N
XLogP2.89
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 133327525
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
CID 7963502
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
N-(3,5-dimethylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 5268226
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 7923078) is N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is Cc1cc(C)cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is IVHKJXPPFRZMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14-10-15(2)12-16(11-14)20-18-5-4-17(13-19(18)23(24)25)28(26,27)22-8-6-21(3)7-9-22/h4-5,10-13,20H,6-9H2,1-3H3.
What are the key properties of N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 404.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 7923078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).