[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate

C22H30N2O7S2 — CID 88783637

IUPAC[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate
SMILESCCCCCNC(=O)Oc1cc(C)c(S(C)(C)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C22H30N2O7S2/c1-6-7-8-13-23-22(25)30-20-14-17(3)21(15-16(20)2)32(4,5)31-33(28,29)19-11-9-18(10-12-19)24(26)27/h9-12,14-15H,6-8,13H2,1-5H3,(H,23,25)
InChIKeyZJDMGSNZORGCFW-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.23
Rot. Bonds10

About [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate

[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate (PubChem CID 88783637) has the molecular formula C22H30N2O7S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate
PubChem CID88783637
Molecular FormulaC22H30N2O7S2
Molecular Weight498.62 g/mol
Exact Mass498.15
IUPAC Name[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate
SMILESCCCCCNC(=O)Oc1cc(C)c(S(C)(C)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C22H30N2O7S2/c1-6-7-8-13-23-22(25)30-20-14-17(3)21(15-16(20)2)32(4,5)31-33(28,29)19-11-9-18(10-12-19)24(26)27/h9-12,14-15H,6-8,13H2,1-5H3,(H,23,25)
InChIKeyZJDMGSNZORGCFW-UHFFFAOYSA-N
XLogP5.23
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium
CID 88781269
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043

Frequently Asked Questions

What is the IUPAC name of [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate?
The IUPAC name of [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate (CID 88783637) is [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate is CCCCCNC(=O)Oc1cc(C)c(S(C)(C)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate?
The InChIKey is ZJDMGSNZORGCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S2/c1-6-7-8-13-23-22(25)30-20-14-17(3)21(15-16(20)2)32(4,5)31-33(28,29)19-11-9-18(10-12-19)24(26)27/h9-12,14-15H,6-8,13H2,1-5H3,(H,23,25).
What are the key properties of [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate?
[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate has a molecular weight of 498.62 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 88783637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).