methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate

C16H14ClNO3S — CID 682633

IUPACmethyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3S/c1-21-16(20)18-13-6-8-14(9-7-13)22-10-15(19)11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20)
InChIKeyCBEIJCVUDUFZLL-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.49
Rot. Bonds5

About methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate

methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate (PubChem CID 682633) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate
PubChem CID682633
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Namemethyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3S/c1-21-16(20)18-13-6-8-14(9-7-13)22-10-15(19)11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20)
InChIKeyCBEIJCVUDUFZLL-UHFFFAOYSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-4-((4-(methylsulfanyl)phenyl)amino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539509
methyl N-(4-phenacylsulfanylphenyl)carbamate
CID 854467
N-(2-chlorophenyl)-2-phenacylsulfanylacetamide
CID 704439
N-tert-butyl-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzamide
CID 2192292
ThioCrom-31
CID 164617987
N-(4-chlorophenyl)-2-[(2-methoxyethyl)sulfanyl]benzamide
CID 2218435
3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide
CID 90342755
N-[2-(4-acetamidophenyl)sulfanylacetyl]-4-chlorobenzamide
CID 2402923
N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide
CID 2568310
3-[(4-chlorophenyl)methylsulfonyl]-N-(4-methylsulfonylphenyl)benzamide
CID 90342514
3-[(4-chlorophenyl)methylsulfinyl]-N-(4-methylsulfinylphenyl)benzamide
CID 90342904
1-[2-(4-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42646819

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate?
The IUPAC name of methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate (CID 682633) is methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate is COC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate?
The InChIKey is CBEIJCVUDUFZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-21-16(20)18-13-6-8-14(9-7-13)22-10-15(19)11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate?
methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate has a molecular weight of 335.81 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 682633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).