[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C26H25FN2O5S2 — CID 98366170

IUPAC[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H25FN2O5S2/c1-3-19(2)29(35(30,31)25-8-4-6-21-7-5-17-28-26(21)25)18-20-9-13-23(14-10-20)34-36(32,33)24-15-11-22(27)12-16-24/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1
InChIKeyLFZKDRKXHGJBEZ-IBGZPJMESA-N
MW528.63 g/mol
LogP5.13
Rot. Bonds9

About [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 98366170) has the molecular formula C26H25FN2O5S2 and a molecular weight of 528.63 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID98366170
Molecular FormulaC26H25FN2O5S2
Molecular Weight528.63 g/mol
Exact Mass528.12
IUPAC Name[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H25FN2O5S2/c1-3-19(2)29(35(30,31)25-8-4-6-21-7-5-17-28-26(21)25)18-20-9-13-23(14-10-20)34-36(32,33)24-15-11-22(27)12-16-24/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1
InChIKeyLFZKDRKXHGJBEZ-IBGZPJMESA-N
XLogP5.13
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5064565
N,N-di(butan-2-yl)quinoline-8-sulfonamide
CID 4185398
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952767
[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate
CID 4294989
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 98366170) is [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate is CC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is LFZKDRKXHGJBEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN2O5S2/c1-3-19(2)29(35(30,31)25-8-4-6-21-7-5-17-28-26(21)25)18-20-9-13-23(14-10-20)34-36(32,33)24-15-11-22(27)12-16-24/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 528.63 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 98366170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).