[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate

C19H22FNO4S — CID 7430742

IUPAC[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C19H22FNO4S/c1-4-14(2)21(19(22)17-7-5-6-8-18(17)20)13-15-9-11-16(12-10-15)25-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyCKHGFWCZGAYEGG-CQSZACIVSA-N
MW379.45 g/mol
LogP3.61
Rot. Bonds7

About [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7430742) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7430742
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C19H22FNO4S/c1-4-14(2)21(19(22)17-7-5-6-8-18(17)20)13-15-9-11-16(12-10-15)25-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyCKHGFWCZGAYEGG-CQSZACIVSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.61
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

[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 7430742) is [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate is CC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccccc1F.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is CKHGFWCZGAYEGG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-4-14(2)21(19(22)17-7-5-6-8-18(17)20)13-15-9-11-16(12-10-15)25-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 379.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7430742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).