methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate

C19H21FN2O3S — CID 52593675

IUPACmethyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)NCCCSc2ccc(F)cc2)c1
InChIInChI=1S/C19H21FN2O3S/c1-13-4-5-14(18(23)25-2)12-17(13)22-19(24)21-10-3-11-26-16-8-6-15(20)7-9-16/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyLNOPCNYSTUEZEP-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.22
Rot. Bonds7

About methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate

methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate (PubChem CID 52593675) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
PubChem CID52593675
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Namemethyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)NCCCSc2ccc(F)cc2)c1
InChIInChI=1S/C19H21FN2O3S/c1-13-4-5-14(18(23)25-2)12-17(13)22-19(24)21-10-3-11-26-16-8-6-15(20)7-9-16/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyLNOPCNYSTUEZEP-UHFFFAOYSA-N
XLogP4.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzamide
CID 46410167
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
CID 55697446
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56557413
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate
CID 86994017
2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
CID 119268290

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate (CID 52593675) is methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)NCCCSc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate?
The InChIKey is LNOPCNYSTUEZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-13-4-5-14(18(23)25-2)12-17(13)22-19(24)21-10-3-11-26-16-8-6-15(20)7-9-16/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate?
methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate has a molecular weight of 376.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate is sourced from PubChem (CID 52593675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).