1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine

C22H29N5O4S — CID 2915495

IUPAC1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(C)CC4)c3)CC2)cc1
InChIInChI=1S/C22H29N5O4S/c1-18-3-6-20(7-4-18)32(30,31)26-15-13-24(14-16-26)19-5-8-21(27(28)29)22(17-19)25-11-9-23(2)10-12-25/h3-8,17H,9-16H2,1-2H3
InChIKeyWRWTVLFUOGSUHO-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.17
Rot. Bonds5

About 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine

1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine (PubChem CID 2915495) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
PubChem CID2915495
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(C)CC4)c3)CC2)cc1
InChIInChI=1S/C22H29N5O4S/c1-18-3-6-20(7-4-18)32(30,31)26-15-13-24(14-16-26)19-5-8-21(27(28)29)22(17-19)25-11-9-23(2)10-12-25/h3-8,17H,9-16H2,1-2H3
InChIKeyWRWTVLFUOGSUHO-UHFFFAOYSA-N
XLogP2.17
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
CID 4215812
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
CID 2936502
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
2-[5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 3295407

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine?
The IUPAC name of 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine (CID 2915495) is 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine?
The canonical SMILES for 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(C)CC4)c3)CC2)cc1.
What is the InChIKey of 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine?
The InChIKey is WRWTVLFUOGSUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-18-3-6-20(7-4-18)32(30,31)26-15-13-24(14-16-26)19-5-8-21(27(28)29)22(17-19)25-11-9-23(2)10-12-25/h3-8,17H,9-16H2,1-2H3.
What are the key properties of 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine?
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine has a molecular weight of 459.57 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine is sourced from PubChem (CID 2915495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).