1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine

C17H18ClN3O5S — CID 6737155

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H18ClN3O5S/c1-26-16-7-2-13(18)12-17(16)27(24,25)20-10-8-19(9-11-20)14-3-5-15(6-4-14)21(22)23/h2-7,12H,8-11H2,1H3
InChIKeyLVBVBAPIDRDSQM-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.77
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine (PubChem CID 6737155) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
PubChem CID6737155
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H18ClN3O5S/c1-26-16-7-2-13(18)12-17(16)27(24,25)20-10-8-19(9-11-20)14-3-5-15(6-4-14)21(22)23/h2-7,12H,8-11H2,1H3
InChIKeyLVBVBAPIDRDSQM-UHFFFAOYSA-N
XLogP2.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole
CID 46335668
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 121061024

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine (CID 6737155) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The InChIKey is LVBVBAPIDRDSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-26-16-7-2-13(18)12-17(16)27(24,25)20-10-8-19(9-11-20)14-3-5-15(6-4-14)21(22)23/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine has a molecular weight of 411.87 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 6737155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).