methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate

C31H32N2O5S — CID 67704197

IUPACmethyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
SMILESCOC(=O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCC(NS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C31H32N2O5S/c1-21-7-17-28(18-8-21)39(35,36)33-25-13-10-24(19-25)30(31(34)37-2)23-11-15-27(16-12-23)38-20-26-14-9-22-5-3-4-6-29(22)32-26/h3-9,11-12,14-18,24-25,30,33H,10,13,19-20H2,1-2H3
InChIKeyWIIANEIBVCIODC-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.53
Rot. Bonds9

About methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate

methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate (PubChem CID 67704197) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
PubChem CID67704197
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Namemethyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
SMILESCOC(=O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCC(NS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C31H32N2O5S/c1-21-7-17-28(18-8-21)39(35,36)33-25-13-10-24(19-25)30(31(34)37-2)23-11-15-27(16-12-23)38-20-26-14-9-22-5-3-4-6-29(22)32-26/h3-9,11-12,14-18,24-25,30,33H,10,13,19-20H2,1-2H3
InChIKeyWIIANEIBVCIODC-UHFFFAOYSA-N
XLogP5.53
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate with MolForge

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Related Compounds

2-[3-(methanesulfonamido)cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
CID 67704199
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 161335113
methyl N-[2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]-N-methylcarbamate
CID 67719075
acetyl-aminooxy-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methyl]-hydroxyazanium
CID 173332529
O-[2-cyclohexyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 10619562
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
4-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579770
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10765188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate (CID 67704197) is methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate is COC(=O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCC(NS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The InChIKey is WIIANEIBVCIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-21-7-17-28(18-8-21)39(35,36)33-25-13-10-24(19-25)30(31(34)37-2)23-11-15-27(16-12-23)38-20-26-14-9-22-5-3-4-6-29(22)32-26/h3-9,11-12,14-18,24-25,30,33H,10,13,19-20H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate has a molecular weight of 544.67 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate is sourced from PubChem (CID 67704197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).