methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate

C18H25N3O6S — CID 69299969

IUPACmethyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C18H25N3O6S/c1-27-18(22)14-6-8-15(9-7-14)19-10-12-20(13-11-19)28(25,26)17-5-3-2-4-16(17)21(23)24/h2-5,14-15H,6-13H2,1H3
InChIKeyJMMMOZOKQNZOOP-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.63
Rot. Bonds5

About methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate

methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate (PubChem CID 69299969) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
PubChem CID69299969
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Namemethyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C18H25N3O6S/c1-27-18(22)14-6-8-15(9-7-14)19-10-12-20(13-11-19)28(25,26)17-5-3-2-4-16(17)21(23)24/h2-5,14-15H,6-13H2,1H3
InChIKeyJMMMOZOKQNZOOP-UHFFFAOYSA-N
XLogP1.63
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.63
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

cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
1-(2-chlorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 47454432
2-(4-cyclopropylpiperazin-1-yl)sulfonylphenol
CID 81241270
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate (CID 69299969) is methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is JMMMOZOKQNZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-27-18(22)14-6-8-15(9-7-14)19-10-12-20(13-11-19)28(25,26)17-5-3-2-4-16(17)21(23)24/h2-5,14-15H,6-13H2,1H3.
What are the key properties of methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69299969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).