[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate

C21H24FNO5S — CID 71954855

IUPAC[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CN(CC2CC2)C(=O)c2cccc(F)c2)ccc1OC
InChIInChI=1S/C21H24FNO5S/c1-3-29(25,26)28-20-11-16(9-10-19(20)27-2)14-23(13-15-7-8-15)21(24)17-5-4-6-18(22)12-17/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3
InChIKeyUAJZHSAHUXVODV-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.62
Rot. Bonds9

About [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate

[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (PubChem CID 71954855) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
PubChem CID71954855
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CN(CC2CC2)C(=O)c2cccc(F)c2)ccc1OC
InChIInChI=1S/C21H24FNO5S/c1-3-29(25,26)28-20-11-16(9-10-19(20)27-2)14-23(13-15-7-8-15)21(24)17-5-4-6-18(22)12-17/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3
InChIKeyUAJZHSAHUXVODV-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301820
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 71959743
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 93307709
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 4070678
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The IUPAC name of [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (CID 71954855) is [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.
What is the SMILES notation for [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The canonical SMILES for [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is CCS(=O)(=O)Oc1cc(CN(CC2CC2)C(=O)c2cccc(F)c2)ccc1OC.
What is the InChIKey of [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The InChIKey is UAJZHSAHUXVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-3-29(25,26)28-20-11-16(9-10-19(20)27-2)14-23(13-15-7-8-15)21(24)17-5-4-6-18(22)12-17/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3.
What are the key properties of [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate has a molecular weight of 421.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is sourced from PubChem (CID 71954855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).