[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate

C19H23BrN2O5S — CID 176615696

IUPAC[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H](C)CNc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23BrN2O5S/c1-14-5-8-17(9-6-14)28(25,26)27-11-3-4-15(2)13-21-18-10-7-16(20)12-19(18)22(23)24/h5-10,12,15,21H,3-4,11,13H2,1-2H3/t15-/m1/s1
InChIKeyXETUFKQVWMSPTC-OAHLLOKOSA-N
MW471.37 g/mol
LogP4.90
Rot. Bonds10

About [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate

[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 176615696) has the molecular formula C19H23BrN2O5S and a molecular weight of 471.37 g/mol. Its IUPAC name is [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
PubChem CID176615696
Molecular FormulaC19H23BrN2O5S
Molecular Weight471.37 g/mol
Exact Mass470.05
IUPAC Name[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H](C)CNc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23BrN2O5S/c1-14-5-8-17(9-6-14)28(25,26)27-11-3-4-15(2)13-21-18-10-7-16(20)12-19(18)22(23)24/h5-10,12,15,21H,3-4,11,13H2,1-2H3/t15-/m1/s1
InChIKeyXETUFKQVWMSPTC-OAHLLOKOSA-N
XLogP4.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 54.90
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate (CID 176615696) is [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@@H](C)CNc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is XETUFKQVWMSPTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23BrN2O5S/c1-14-5-8-17(9-6-14)28(25,26)27-11-3-4-15(2)13-21-18-10-7-16(20)12-19(18)22(23)24/h5-10,12,15,21H,3-4,11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 471.37 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 176615696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).