N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline

C22H28N4O4S — CID 2968085

IUPACN-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
SMILESCCNc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4S/c1-2-23-21-16-19(8-10-22(21)26(27)28)24-11-13-25(14-12-24)31(29,30)20-9-7-17-5-3-4-6-18(17)15-20/h7-10,15-16,23H,2-6,11-14H2,1H3
InChIKeyJIAWUUBQVZRHIG-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.42
Rot. Bonds6

About N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline

N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline (PubChem CID 2968085) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
PubChem CID2968085
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
SMILESCCNc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4S/c1-2-23-21-16-19(8-10-22(21)26(27)28)24-11-13-25(14-12-24)31(29,30)20-9-7-17-5-3-4-6-18(17)15-20/h7-10,15-16,23H,2-6,11-14H2,1H3
InChIKeyJIAWUUBQVZRHIG-UHFFFAOYSA-N
XLogP3.42
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.42
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-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
CID 2936502
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
N-ethyl-6-methyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122346257
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 3691797
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline?
The IUPAC name of N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline (CID 2968085) is N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline?
The canonical SMILES for N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline is CCNc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline?
The InChIKey is JIAWUUBQVZRHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-2-23-21-16-19(8-10-22(21)26(27)28)24-11-13-25(14-12-24)31(29,30)20-9-7-17-5-3-4-6-18(17)15-20/h7-10,15-16,23H,2-6,11-14H2,1H3.
What are the key properties of N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline?
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline has a molecular weight of 444.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline is sourced from PubChem (CID 2968085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).