[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H20ClFN2O6S — CID 4051104

IUPAC[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H20ClFN2O6S/c1-15(2)26(23(28)21-11-8-18(27(29)30)13-22(21)24)14-16-4-3-5-19(12-16)33-34(31,32)20-9-6-17(25)7-10-20/h3-13,15H,14H2,1-2H3
InChIKeyNXLKFXKPLHDXMS-UHFFFAOYSA-N
MW506.94 g/mol
LogP5.21
Rot. Bonds8

About [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4051104) has the molecular formula C23H20ClFN2O6S and a molecular weight of 506.94 g/mol. Its IUPAC name is [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4051104
Molecular FormulaC23H20ClFN2O6S
Molecular Weight506.94 g/mol
Exact Mass506.07
IUPAC Name[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H20ClFN2O6S/c1-15(2)26(23(28)21-11-8-18(27(29)30)13-22(21)24)14-16-4-3-5-19(12-16)33-34(31,32)20-9-6-17(25)7-10-20/h3-13,15H,14H2,1-2H3
InChIKeyNXLKFXKPLHDXMS-UHFFFAOYSA-N
XLogP5.21
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4615517
[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4181321
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5170040

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4051104) is [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is NXLKFXKPLHDXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O6S/c1-15(2)26(23(28)21-11-8-18(27(29)30)13-22(21)24)14-16-4-3-5-19(12-16)33-34(31,32)20-9-6-17(25)7-10-20/h3-13,15H,14H2,1-2H3.
What are the key properties of [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 506.94 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4051104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).