4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline

C18H21ClN4O4S — CID 2920162

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21ClN4O4S/c1-20(2)15-5-8-17(18(13-15)23(24)25)21-9-11-22(12-10-21)28(26,27)16-6-3-14(19)4-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyOAMAUZUVSNXQFO-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.83
Rot. Bonds5

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline (PubChem CID 2920162) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
PubChem CID2920162
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
SMILESCN(C)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21ClN4O4S/c1-20(2)15-5-8-17(18(13-15)23(24)25)21-9-11-22(12-10-21)28(26,27)16-6-3-14(19)4-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyOAMAUZUVSNXQFO-UHFFFAOYSA-N
XLogP2.83
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline (CID 2920162) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline is CN(C)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline?
The InChIKey is OAMAUZUVSNXQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-20(2)15-5-8-17(18(13-15)23(24)25)21-9-11-22(12-10-21)28(26,27)16-6-3-14(19)4-7-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline has a molecular weight of 424.91 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline is sourced from PubChem (CID 2920162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).