1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine

C23H29N3O5S — CID 59260936

IUPAC1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
SMILESCc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C23H29N3O5S/c1-17-13-18(2)15-21(14-17)31-22-8-7-20(26(27)28)16-23(22)32(29,30)25-11-9-24(10-12-25)19-5-3-4-6-19/h7-8,13-16,19H,3-6,9-12H2,1-2H3
InChIKeyQDTBQDTWWCZTBB-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.25
Rot. Bonds6

About 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine

1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine (PubChem CID 59260936) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
PubChem CID59260936
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
SMILESCc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C23H29N3O5S/c1-17-13-18(2)15-21(14-17)31-22-8-7-20(26(27)28)16-23(22)32(29,30)25-11-9-24(10-12-25)19-5-3-4-6-19/h7-8,13-16,19H,3-6,9-12H2,1-2H3
InChIKeyQDTBQDTWWCZTBB-UHFFFAOYSA-N
XLogP4.25
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.25
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-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
CID 89022729
1-cyclohexyl-4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine;1-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazine;4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-2-one;1-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazine;4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-2-one
CID 161297438
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
1-cyclohexyl-4-[2-(2,5-dimethylphenoxy)-5-nitrosophenyl]sulfonylpiperazine
CID 89020166
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
The IUPAC name of 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine (CID 59260936) is 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine.
What is the SMILES notation for 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
The canonical SMILES for 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine is Cc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C3CCCC3)CC2)c1.
What is the InChIKey of 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
The InChIKey is QDTBQDTWWCZTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-13-18(2)15-21(14-17)31-22-8-7-20(26(27)28)16-23(22)32(29,30)25-11-9-24(10-12-25)19-5-3-4-6-19/h7-8,13-16,19H,3-6,9-12H2,1-2H3.
What are the key properties of 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine has a molecular weight of 459.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine is sourced from PubChem (CID 59260936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).