[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate

C20H26N2O5S — CID 88747347

IUPAC[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCCCc2ccc([N+](=O)[O-])cc2)N(C)C)cc1
InChIInChI=1S/C20H26N2O5S/c1-16-8-14-19(15-9-16)28(25,26)27-20(21(2)3)7-5-4-6-17-10-12-18(13-11-17)22(23)24/h8-15,20H,4-7H2,1-3H3
InChIKeyHFHMZTHNZLSHQB-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.91
Rot. Bonds10

About [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate

[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate (PubChem CID 88747347) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
PubChem CID88747347
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCCCc2ccc([N+](=O)[O-])cc2)N(C)C)cc1
InChIInChI=1S/C20H26N2O5S/c1-16-8-14-19(15-9-16)28(25,26)27-20(21(2)3)7-5-4-6-17-10-12-18(13-11-17)22(23)24/h8-15,20H,4-7H2,1-3H3
InChIKeyHFHMZTHNZLSHQB-UHFFFAOYSA-N
XLogP3.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
1-[4-(dimethylsulfamoylamino)butyl]-4-nitrobenzene
CID 56794321
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
5-(4-nitrophenyl)pentanenitrile
CID 13350834
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
1,1-dimethyl-2-[3-(4-nitrophenyl)propyl]hydrazine
CID 67655342

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate (CID 88747347) is [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CCCCc2ccc([N+](=O)[O-])cc2)N(C)C)cc1.
What is the InChIKey of [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate?
The InChIKey is HFHMZTHNZLSHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-16-8-14-19(15-9-16)28(25,26)27-20(21(2)3)7-5-4-6-17-10-12-18(13-11-17)22(23)24/h8-15,20H,4-7H2,1-3H3.
What are the key properties of [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate?
[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate has a molecular weight of 406.50 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88747347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).