5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline

C17H19ClN4O4S — CID 2943415

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
SMILESCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-19-16-12-14(4-7-17(16)22(23)24)20-8-10-21(11-9-20)27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3
InChIKeyDIHOWDTXVQPXJG-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.80
Rot. Bonds5

About 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline (PubChem CID 2943415) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
PubChem CID2943415
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
SMILESCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-19-16-12-14(4-7-17(16)22(23)24)20-8-10-21(11-9-20)27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3
InChIKeyDIHOWDTXVQPXJG-UHFFFAOYSA-N
XLogP2.80
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.80
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-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
CID 2901754
(5-{4-[(3,4-Dichlorophenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2941217
N-[2-(4-Chloro-2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 603755
4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 2846862
4-chloro-N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2894600
N-[3-(4-Chloro-2-nitroanilino)propyl]benzenesulfonamide
CID 555715
N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2914229
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2936247
N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7963357
N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CID 11282506
N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CID 11375279
N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CID 11408470

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline (CID 2943415) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline is CNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
The InChIKey is DIHOWDTXVQPXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-19-16-12-14(4-7-17(16)22(23)24)20-8-10-21(11-9-20)27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline has a molecular weight of 410.88 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 2943415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).