benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate

C23H27ClINO5S — CID 171076338

IUPACbenzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
SMILESCN(CCS(=O)(=O)CCC(C)(C(=O)CCl)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27ClINO5S/c1-23(21(27)16-24,19-9-6-10-20(25)15-19)11-13-32(29,30)14-12-26(2)22(28)31-17-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyGDAKTMYEMWCVND-UHFFFAOYSA-N
MW591.90 g/mol
LogP4.43
Rot. Bonds11

About benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate

benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate (PubChem CID 171076338) has the molecular formula C23H27ClINO5S and a molecular weight of 591.90 g/mol. Its IUPAC name is benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
PubChem CID171076338
Molecular FormulaC23H27ClINO5S
Molecular Weight591.90 g/mol
Exact Mass591.03
IUPAC Namebenzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
SMILESCN(CCS(=O)(=O)CCC(C)(C(=O)CCl)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27ClINO5S/c1-23(21(27)16-24,19-9-6-10-20(25)15-19)11-13-32(29,30)14-12-26(2)22(28)31-17-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyGDAKTMYEMWCVND-UHFFFAOYSA-N
XLogP4.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.90
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078568
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078512
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59256369

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate (CID 171076338) is benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate is CN(CCS(=O)(=O)CCC(C)(C(=O)CCl)c1cccc(I)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate?
The InChIKey is GDAKTMYEMWCVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClINO5S/c1-23(21(27)16-24,19-9-6-10-20(25)15-19)11-13-32(29,30)14-12-26(2)22(28)31-17-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate?
benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate has a molecular weight of 591.90 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate is sourced from PubChem (CID 171076338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).