[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate

C31H30N2O5S — CID 67678401

IUPAC[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1C=CC=CC1(C)C(C)NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIInChI=1S/C31H30N2O5S/c1-21(31(3)17-7-6-10-30(31)38-22(2)34)33-39(35,36)28-16-13-23-12-15-27(18-25(23)19-28)37-20-26-14-11-24-8-4-5-9-29(24)32-26/h4-19,21,30,33H,20H2,1-3H3
InChIKeyHCVDGJPHRSUJFY-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.70
Rot. Bonds8

About [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate

[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 67678401) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate
PubChem CID67678401
Molecular FormulaC31H30N2O5S
Molecular Weight542.66 g/mol
Exact Mass542.19
IUPAC Name[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1C=CC=CC1(C)C(C)NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIInChI=1S/C31H30N2O5S/c1-21(31(3)17-7-6-10-30(31)38-22(2)34)33-39(35,36)28-16-13-23-12-15-27(18-25(23)19-28)37-20-26-14-11-24-8-4-5-9-29(24)32-26/h4-19,21,30,33H,20H2,1-3H3
InChIKeyHCVDGJPHRSUJFY-UHFFFAOYSA-N
XLogP5.70
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate with MolForge

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Related Compounds

tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
CID 10075131
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
CID 54083461
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
CID 57179399
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
CID 67726997
CID 67726997
methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol
CID 86743875
2-(fluoromethoxy)-N-methyl-4-(quinolin-2-ylmethoxy)benzamide
CID 68577951

Frequently Asked Questions

What is the IUPAC name of [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate (CID 67678401) is [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1C=CC=CC1(C)C(C)NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.
What is the InChIKey of [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is HCVDGJPHRSUJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-21(31(3)17-7-6-10-30(31)38-22(2)34)33-39(35,36)28-16-13-23-12-15-27(18-25(23)19-28)37-20-26-14-11-24-8-4-5-9-29(24)32-26/h4-19,21,30,33H,20H2,1-3H3.
What are the key properties of [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 542.66 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 67678401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).