[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate

C19H21ClFNO4S — CID 42812112

IUPAC[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
SMILESCCC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1cccc(F)c1
InChIInChI=1S/C19H21ClFNO4S/c1-4-13(2)22(19(23)14-6-5-7-17(21)11-14)12-15-10-16(20)8-9-18(15)26-27(3,24)25/h5-11,13H,4,12H2,1-3H3
InChIKeyZOQCFPCNMYYBDT-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.26
Rot. Bonds7

About [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate

[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate (PubChem CID 42812112) has the molecular formula C19H21ClFNO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
PubChem CID42812112
Molecular FormulaC19H21ClFNO4S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
SMILESCCC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1cccc(F)c1
InChIInChI=1S/C19H21ClFNO4S/c1-4-13(2)22(19(23)14-6-5-7-17(21)11-14)12-15-10-16(20)8-9-18(15)26-27(3,24)25/h5-11,13H,4,12H2,1-3H3
InChIKeyZOQCFPCNMYYBDT-UHFFFAOYSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955645
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812110
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
CID 93160283
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate?
The IUPAC name of [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate (CID 42812112) is [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate.
What is the SMILES notation for [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate?
The canonical SMILES for [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate is CCC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1cccc(F)c1.
What is the InChIKey of [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate?
The InChIKey is ZOQCFPCNMYYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S/c1-4-13(2)22(19(23)14-6-5-7-17(21)11-14)12-15-10-16(20)8-9-18(15)26-27(3,24)25/h5-11,13H,4,12H2,1-3H3.
What are the key properties of [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate?
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate has a molecular weight of 413.90 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate is sourced from PubChem (CID 42812112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).