methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate

C19H18ClF2NO5S — CID 55519103

IUPACmethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF2NO5S/c1-26-15-9-13(18(25)27-2)14(10-16(15)28-19(21)22)23-17(24)7-8-29-12-5-3-11(20)4-6-12/h3-6,9-10,19H,7-8H2,1-2H3,(H,23,24)
InChIKeyMQERIPGHFZMCRQ-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.86
Rot. Bonds9

About methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate

methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate (PubChem CID 55519103) has the molecular formula C19H18ClF2NO5S and a molecular weight of 445.87 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate
PubChem CID55519103
Molecular FormulaC19H18ClF2NO5S
Molecular Weight445.87 g/mol
Exact Mass445.06
IUPAC Namemethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF2NO5S/c1-26-15-9-13(18(25)27-2)14(10-16(15)28-19(21)22)23-17(24)7-8-29-12-5-3-11(20)4-6-12/h3-6,9-10,19H,7-8H2,1-2H3,(H,23,24)
InChIKeyMQERIPGHFZMCRQ-UHFFFAOYSA-N
XLogP4.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 23804473
methyl 2-[(2,5-difluorobenzoyl)amino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55519622
methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate
CID 55520143
methyl 4-(difluoromethoxy)-2-[(3,5-dimethoxybenzoyl)amino]-5-methoxybenzoate
CID 55518993
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4781884
methyl 2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55520233
3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide
CID 60564287
methyl 4-(difluoromethoxy)-5-methoxy-2-(oxane-4-carbonylamino)benzoate
CID 52555320
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
methyl 4-(difluoromethoxy)-2-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-5-methoxybenzoate
CID 55519829

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate (CID 55519103) is methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate is COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate?
The InChIKey is MQERIPGHFZMCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO5S/c1-26-15-9-13(18(25)27-2)14(10-16(15)28-19(21)22)23-17(24)7-8-29-12-5-3-11(20)4-6-12/h3-6,9-10,19H,7-8H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate?
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate has a molecular weight of 445.87 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate is sourced from PubChem (CID 55519103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).