[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone

C28H32F3N3O5S2 — CID 162558777

IUPAC[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone
SMILESCc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)C3C=CC(C)(C(F)(F)F)CC3C)CC2)c1
InChIInChI=1S/C28H32F3N3O5S2/c1-18-5-6-19(2)24(15-18)40-23-8-7-21(34(36)37)16-25(23)41(38,39)33-13-11-32(12-14-33)26(35)22-9-10-27(4,17-20(22)3)28(29,30)31/h5-10,15-16,20,22H,11-14,17H2,1-4H3
InChIKeyBNJAXJZJWMVGQX-UHFFFAOYSA-N
MW611.71 g/mol
LogP5.98
Rot. Bonds6

About [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone

[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone (PubChem CID 162558777) has the molecular formula C28H32F3N3O5S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone
PubChem CID162558777
Molecular FormulaC28H32F3N3O5S2
Molecular Weight611.71 g/mol
Exact Mass611.17
IUPAC Name[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone
SMILESCc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)C3C=CC(C)(C(F)(F)F)CC3C)CC2)c1
InChIInChI=1S/C28H32F3N3O5S2/c1-18-5-6-19(2)24(15-18)40-23-8-7-21(34(36)37)16-25(23)41(38,39)33-13-11-32(12-14-33)26(35)22-9-10-27(4,17-20(22)3)28(29,30)31/h5-10,15-16,20,22H,11-14,17H2,1-4H3
InChIKeyBNJAXJZJWMVGQX-UHFFFAOYSA-N
XLogP5.98
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
CID 26451934
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4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 59549103
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 68516324
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone?
The IUPAC name of [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone (CID 162558777) is [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone.
What is the SMILES notation for [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone?
The canonical SMILES for [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone is Cc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)C3C=CC(C)(C(F)(F)F)CC3C)CC2)c1.
What is the InChIKey of [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone?
The InChIKey is BNJAXJZJWMVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5S2/c1-18-5-6-19(2)24(15-18)40-23-8-7-21(34(36)37)16-25(23)41(38,39)33-13-11-32(12-14-33)26(35)22-9-10-27(4,17-20(22)3)28(29,30)31/h5-10,15-16,20,22H,11-14,17H2,1-4H3.
What are the key properties of [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone?
[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone has a molecular weight of 611.71 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone is sourced from PubChem (CID 162558777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).