[(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate

C19H22BrClN2O5S — CID 177070860

IUPAC[(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H](C)CNc2c([N+](=O)[O-])ccc(Br)c2Cl)cc1
InChIInChI=1S/C19H22BrClN2O5S/c1-13-5-7-15(8-6-13)29(26,27)28-11-3-4-14(2)12-22-19-17(23(24)25)10-9-16(20)18(19)21/h5-10,14,22H,3-4,11-12H2,1-2H3/t14-/m1/s1
InChIKeyMTUBXLIVJGPZKX-CQSZACIVSA-N
MW505.82 g/mol
LogP5.55
Rot. Bonds10

About [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate

[(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 177070860) has the molecular formula C19H22BrClN2O5S and a molecular weight of 505.82 g/mol. Its IUPAC name is [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
PubChem CID177070860
Molecular FormulaC19H22BrClN2O5S
Molecular Weight505.82 g/mol
Exact Mass504.01
IUPAC Name[(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H](C)CNc2c([N+](=O)[O-])ccc(Br)c2Cl)cc1
InChIInChI=1S/C19H22BrClN2O5S/c1-13-5-7-15(8-6-13)29(26,27)28-11-3-4-14(2)12-22-19-17(23(24)25)10-9-16(20)18(19)21/h5-10,14,22H,3-4,11-12H2,1-2H3/t14-/m1/s1
InChIKeyMTUBXLIVJGPZKX-CQSZACIVSA-N
XLogP5.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.82
LogP ≤ 55.55
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-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate (CID 177070860) is [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@@H](C)CNc2c([N+](=O)[O-])ccc(Br)c2Cl)cc1.
What is the InChIKey of [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is MTUBXLIVJGPZKX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22BrClN2O5S/c1-13-5-7-15(8-6-13)29(26,27)28-11-3-4-14(2)12-22-19-17(23(24)25)10-9-16(20)18(19)21/h5-10,14,22H,3-4,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate?
[(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 505.82 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-(3-bromo-2-chloro-6-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 177070860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).