methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate

C18H19NO4S — CID 97416840

IUPACmethyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@@H](O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(22)14-5-3-13(4-6-14)17(21)19-11-16(20)12-7-9-15(24-2)10-8-12/h3-10,16,20H,11H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeyFLVPDBVIQXDIHP-MRXNPFEDSA-N
MW345.42 g/mol
LogP2.66
Rot. Bonds6

About methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate

methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate (PubChem CID 97416840) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
PubChem CID97416840
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@@H](O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(22)14-5-3-13(4-6-14)17(21)19-11-16(20)12-7-9-15(24-2)10-8-12/h3-10,16,20H,11H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeyFLVPDBVIQXDIHP-MRXNPFEDSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
CID 79214484
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-3-carboxamide
CID 97416773
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 97416896
4-fluoro-N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 38800266
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 111451310
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzamide
CID 110889479
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(methylsulfanylmethyl)benzamide
CID 110888923
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 97416798
4-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110885428
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2,5-dimethylbenzamide
CID 97416787
4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 97416919

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate (CID 97416840) is methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC[C@@H](O)c2ccc(SC)cc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate?
The InChIKey is FLVPDBVIQXDIHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-18(22)14-5-3-13(4-6-14)17(21)19-11-16(20)12-7-9-15(24-2)10-8-12/h3-10,16,20H,11H2,1-2H3,(H,19,21)/t16-/m1/s1.
What are the key properties of methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate?
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate has a molecular weight of 345.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate is sourced from PubChem (CID 97416840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).