[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate

C20H24FNO4S — CID 3295436

IUPAC[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H24FNO4S/c1-4-15(2)22(20(23)13-16-5-9-18(21)10-6-16)14-17-7-11-19(12-8-17)26-27(3,24)25/h5-12,15H,4,13-14H2,1-3H3
InChIKeyFGUCNYDQLFWTLN-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.53
Rot. Bonds8

About [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate

[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 3295436) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
PubChem CID3295436
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H24FNO4S/c1-4-15(2)22(20(23)13-16-5-9-18(21)10-6-16)14-17-7-11-19(12-8-17)26-27(3,24)25/h5-12,15H,4,13-14H2,1-3H3
InChIKeyFGUCNYDQLFWTLN-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.53
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-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3531057
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 132705518
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707947

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate (CID 3295436) is [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate is CCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is FGUCNYDQLFWTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-4-15(2)22(20(23)13-16-5-9-18(21)10-6-16)14-17-7-11-19(12-8-17)26-27(3,24)25/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate?
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 393.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3295436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).