1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane

C22H27ClN4O4S — CID 2978610

IUPAC1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCCCC1
InChIInChI=1S/C22H27ClN4O4S/c23-18-5-8-20(9-6-18)32(30,31)26-15-13-24(14-16-26)19-7-10-21(27(28)29)22(17-19)25-11-3-1-2-4-12-25/h5-10,17H,1-4,11-16H2
InChIKeyWXVRTJHMJMYBOL-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.14
Rot. Bonds5

About 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane

1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane (PubChem CID 2978610) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
PubChem CID2978610
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCCCC1
InChIInChI=1S/C22H27ClN4O4S/c23-18-5-8-20(9-6-18)32(30,31)26-15-13-24(14-16-26)19-7-10-21(27(28)29)22(17-19)25-11-3-1-2-4-12-25/h5-10,17H,1-4,11-16H2
InChIKeyWXVRTJHMJMYBOL-UHFFFAOYSA-N
XLogP4.14
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.14
H-Bond Donors ≤ 50
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

1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 41186769
1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
CID 4215812
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
CID 2920162
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane (CID 2978610) is 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCCCC1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane?
The InChIKey is WXVRTJHMJMYBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c23-18-5-8-20(9-6-18)32(30,31)26-15-13-24(14-16-26)19-7-10-21(27(28)29)22(17-19)25-11-3-1-2-4-12-25/h5-10,17H,1-4,11-16H2.
What are the key properties of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane?
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane has a molecular weight of 479.00 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane is sourced from PubChem (CID 2978610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).