5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline

C17H18Cl2N4O4S — CID 2949976

IUPAC5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
SMILESCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18Cl2N4O4S/c1-20-16-10-12(2-5-17(16)23(24)25)21-6-8-22(9-7-21)28(26,27)13-3-4-14(18)15(19)11-13/h2-5,10-11,20H,6-9H2,1H3
InChIKeyNEKRKCLMJZTUPO-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.45
Rot. Bonds5

About 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline

5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline (PubChem CID 2949976) has the molecular formula C17H18Cl2N4O4S and a molecular weight of 445.33 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
PubChem CID2949976
Molecular FormulaC17H18Cl2N4O4S
Molecular Weight445.33 g/mol
Exact Mass444.04
IUPAC Name5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
SMILESCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18Cl2N4O4S/c1-20-16-10-12(2-5-17(16)23(24)25)21-6-8-22(9-7-21)28(26,27)13-3-4-14(18)15(19)11-13/h2-5,10-11,20H,6-9H2,1H3
InChIKeyNEKRKCLMJZTUPO-UHFFFAOYSA-N
XLogP3.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.45
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

(5-{4-[(3,4-Dichlorophenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2941217
4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 2846862
2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide
CID 11524465
N-(3,4-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CID 11317844
1-(3,4-Dichlorophenyl)sulfonyl-4-(2-nitrophenyl)piperazine
CID 2931434
N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2932670
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2889793
N-benzyl-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2889837
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 2894808
N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 3712629
N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4039183
5-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}-2-nitro-N-[4-(propan-2-yl)benzyl]aniline
CID 4571148

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline (CID 2949976) is 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline is CNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
The InChIKey is NEKRKCLMJZTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O4S/c1-20-16-10-12(2-5-17(16)23(24)25)21-6-8-22(9-7-21)28(26,27)13-3-4-14(18)15(19)11-13/h2-5,10-11,20H,6-9H2,1H3.
What are the key properties of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline has a molecular weight of 445.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 2949976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).