5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid

C31H52N2O8S — CID 175534507

IUPAC5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H52N2O8S/c1-4-6-8-10-12-18-28(19-13-11-9-7-5-2)41-31(36)21-15-17-26(16-14-20-30(34)35)32(3)42(39,40)29-24-22-27(23-25-29)33(37)38/h22-26,28H,4-21H2,1-3H3,(H,34,35)
InChIKeyWRQJBWZJDJLESL-UHFFFAOYSA-N
MW612.83 g/mol
LogP7.64
Rot. Bonds25

About 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid

5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid (PubChem CID 175534507) has the molecular formula C31H52N2O8S and a molecular weight of 612.83 g/mol. Its IUPAC name is 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid.

Molecular Properties

Compound Name5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid
PubChem CID175534507
Molecular FormulaC31H52N2O8S
Molecular Weight612.83 g/mol
Exact Mass612.34
IUPAC Name5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H52N2O8S/c1-4-6-8-10-12-18-28(19-13-11-9-7-5-2)41-31(36)21-15-17-26(16-14-20-30(34)35)32(3)42(39,40)29-24-22-27(23-25-29)33(37)38/h22-26,28H,4-21H2,1-3H3,(H,34,35)
InChIKeyWRQJBWZJDJLESL-UHFFFAOYSA-N
XLogP7.64
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 57.64
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

dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate
CID 164875602
5-octadecanoyloxyhexadecanoic acid
CID 126457344
(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662
5-tetradecanoyloxyicosanoic acid
CID 133048412
5-tetradecanoyloxypentadecanoic acid
CID 133048370
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404
10-pentadecanoyloxytetracosanoic acid
CID 133048699
7-tetradecanoyloxytridecanoic acid
CID 138283665
6-icosanoyloxyheptadecanoic acid
CID 133049945
9-henicosanoyloxytricosanoic acid
CID 138118110
9-nonanoyloxynonadecanoic acid
CID 138257490

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid?
The IUPAC name of 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid (CID 175534507) is 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid.
What is the SMILES notation for 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid?
The canonical SMILES for 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid is CCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid?
The InChIKey is WRQJBWZJDJLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O8S/c1-4-6-8-10-12-18-28(19-13-11-9-7-5-2)41-31(36)21-15-17-26(16-14-20-30(34)35)32(3)42(39,40)29-24-22-27(23-25-29)33(37)38/h22-26,28H,4-21H2,1-3H3,(H,34,35).
What are the key properties of 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid?
5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid has a molecular weight of 612.83 g/mol, XLogP of 7.64, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid is sourced from PubChem (CID 175534507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).