methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate

C25H22Cl2N2O4S — CID 101431627

IUPACmethyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate
SMILESCO/C(=N\c1c(Cl)cccc1Cl)C(OC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H22Cl2N2O4S/c1-16-11-13-17(14-12-16)34(30,31)29-15-19(18-7-4-5-10-22(18)29)24(32-2)25(33-3)28-23-20(26)8-6-9-21(23)27/h4-15,24H,1-3H3/b28-25-
InChIKeyJUTXRYILDAPSLF-FVDSYPCUSA-N
MW517.43 g/mol
LogP6.56
Rot. Bonds6

About methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate

methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate (PubChem CID 101431627) has the molecular formula C25H22Cl2N2O4S and a molecular weight of 517.43 g/mol. Its IUPAC name is methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate.

Molecular Properties

Compound Namemethyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate
PubChem CID101431627
Molecular FormulaC25H22Cl2N2O4S
Molecular Weight517.43 g/mol
Exact Mass516.07
IUPAC Namemethyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate
SMILESCO/C(=N\c1c(Cl)cccc1Cl)C(OC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H22Cl2N2O4S/c1-16-11-13-17(14-12-16)34(30,31)29-15-19(18-7-4-5-10-22(18)29)24(32-2)25(33-3)28-23-20(26)8-6-9-21(23)27/h4-15,24H,1-3H3/b28-25-
InChIKeyJUTXRYILDAPSLF-FVDSYPCUSA-N
XLogP6.56
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
N-[(E)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 146000657
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate?
The IUPAC name of methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate (CID 101431627) is methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate.
What is the SMILES notation for methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate?
The canonical SMILES for methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate is CO/C(=N\c1c(Cl)cccc1Cl)C(OC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate?
The InChIKey is JUTXRYILDAPSLF-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S/c1-16-11-13-17(14-12-16)34(30,31)29-15-19(18-7-4-5-10-22(18)29)24(32-2)25(33-3)28-23-20(26)8-6-9-21(23)27/h4-15,24H,1-3H3/b28-25-.
What are the key properties of methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate?
methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate has a molecular weight of 517.43 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,6-dichlorophenyl)-2-methoxy-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanimidate is sourced from PubChem (CID 101431627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).