[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate

C22H28N2O6S — CID 139224241

IUPAC[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate
SMILESCCCCCC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N2O6S/c1-3-4-5-6-7-19(23-31(28,29)21-14-8-17(2)9-15-21)16-30-22(25)18-10-12-20(13-11-18)24(26)27/h8-15,19,23H,3-7,16H2,1-2H3/t19-/m1/s1
InChIKeyIFSKYWDXGZKQCL-LJQANCHMSA-N
MW448.54 g/mol
LogP4.38
Rot. Bonds12

About [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate

[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate (PubChem CID 139224241) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate
PubChem CID139224241
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate
SMILESCCCCCC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N2O6S/c1-3-4-5-6-7-19(23-31(28,29)21-14-8-17(2)9-15-21)16-30-22(25)18-10-12-20(13-11-18)24(26)27/h8-15,19,23H,3-7,16H2,1-2H3/t19-/m1/s1
InChIKeyIFSKYWDXGZKQCL-LJQANCHMSA-N
XLogP4.38
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(Toluene-4-sulfonylamino)-benzoic acid methyl ester
CID 792726
2-(Benzenesulfonamido)acetic acid [2-(4-nitrophenyl)-2-oxoethyl] ester
CID 1720697
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819
[2-[4-(Benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate
CID 2310223
Methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfonylamino]benzoate
CID 2106206
Methyl 4-{[(2-nitrophenyl)sulfanyl]amino}benzoate
CID 682545
2-(4-{[(4-Methylphenyl)sulfonyl]imino}-1,3,5-triazinan-1-yl)ethyl 4-nitrobenzoate
CID 2174649
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
[3-(Dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 4850229
(4-Nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 9167143
(4-Nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980253
Methyl 3-{[4-(ethoxycarbonyl)phenyl]sulfamoyl}benzoate
CID 632437

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate?
The IUPAC name of [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate (CID 139224241) is [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate is CCCCCC[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate?
The InChIKey is IFSKYWDXGZKQCL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-3-4-5-6-7-19(23-31(28,29)21-14-8-17(2)9-15-21)16-30-22(25)18-10-12-20(13-11-18)24(26)27/h8-15,19,23H,3-7,16H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate?
[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate has a molecular weight of 448.54 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate is sourced from PubChem (CID 139224241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).