N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C19H24N4O4S — CID 9311130

IUPACN-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCCc1cccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-3-15-5-4-6-16(13-15)20-18-8-7-17(14-19(18)23(24)25)28(26,27)22-11-9-21(2)10-12-22/h4-8,13-14,20H,3,9-12H2,1-2H3
InChIKeyIKQDSHSVISYTSK-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.84
Rot. Bonds6

About N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 9311130) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID9311130
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCCc1cccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-3-15-5-4-6-16(13-15)20-18-8-7-17(14-19(18)23(24)25)28(26,27)22-11-9-21(2)10-12-22/h4-8,13-14,20H,3,9-12H2,1-2H3
InChIKeyIKQDSHSVISYTSK-UHFFFAOYSA-N
XLogP2.84
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.84
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-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 133327525
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
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-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 9311130) is N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CCc1cccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is IKQDSHSVISYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-3-15-5-4-6-16(13-15)20-18-8-7-17(14-19(18)23(24)25)28(26,27)22-11-9-21(2)10-12-22/h4-8,13-14,20H,3,9-12H2,1-2H3.
What are the key properties of N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 404.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 9311130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).