2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline

C21H22N4O4S — CID 2952482

IUPAC2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N
InChIInChI=1S/C21H22N4O4S/c1-15-12-21(25(26)27)20(14-19(15)22)23-8-10-24(11-9-23)30(28,29)18-7-6-16-4-2-3-5-17(16)13-18/h2-7,12-14H,8-11,22H2,1H3
InChIKeyJELGKMSHTHKGSI-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.15
Rot. Bonds4

About 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline

2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline (PubChem CID 2952482) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
PubChem CID2952482
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N
InChIInChI=1S/C21H22N4O4S/c1-15-12-21(25(26)27)20(14-19(15)22)23-8-10-24(11-9-23)30(28,29)18-7-6-16-4-2-3-5-17(16)13-18/h2-7,12-14H,8-11,22H2,1H3
InChIKeyJELGKMSHTHKGSI-UHFFFAOYSA-N
XLogP3.15
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57087353
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
CID 70088079
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 57247974
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline?
The IUPAC name of 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline (CID 2952482) is 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline.
What is the SMILES notation for 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline?
The canonical SMILES for 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline is Cc1cc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N.
What is the InChIKey of 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline?
The InChIKey is JELGKMSHTHKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-12-21(25(26)27)20(14-19(15)22)23-8-10-24(11-9-23)30(28,29)18-7-6-16-4-2-3-5-17(16)13-18/h2-7,12-14H,8-11,22H2,1H3.
What are the key properties of 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline?
2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline has a molecular weight of 426.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline is sourced from PubChem (CID 2952482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).