ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline

C36H35BrN2O7S — CID 19801852

IUPACethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)Oc1ccc(CCCS(=O)(=O)c2ccc(Br)cc2)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C27H28BrNO7S.C9H7N/c1-3-35-27(31)26(29-25(30)20-8-14-22(34-2)15-9-20)36-23-12-6-19(7-13-23)5-4-18-37(32,33)24-16-10-21(28)11-17-24;1-2-6-9-8(4-1)5-3-7-10-9/h6-17,26H,3-5,18H2,1-2H3,(H,29,30);1-7H
InChIKeyKYOYGRHULFYEEO-UHFFFAOYSA-N
MW719.65 g/mol
LogP6.80
Rot. Bonds12

About ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline

ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline (PubChem CID 19801852) has the molecular formula C36H35BrN2O7S and a molecular weight of 719.65 g/mol. Its IUPAC name is ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline.

Molecular Properties

Compound Nameethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline
PubChem CID19801852
Molecular FormulaC36H35BrN2O7S
Molecular Weight719.65 g/mol
Exact Mass718.13
IUPAC Nameethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)Oc1ccc(CCCS(=O)(=O)c2ccc(Br)cc2)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C27H28BrNO7S.C9H7N/c1-3-35-27(31)26(29-25(30)20-8-14-22(34-2)15-9-20)36-23-12-6-19(7-13-23)5-4-18-37(32,33)24-16-10-21(28)11-17-24;1-2-6-9-8(4-1)5-3-7-10-9/h6-17,26H,3-5,18H2,1-2H3,(H,29,30);1-7H
InChIKeyKYOYGRHULFYEEO-UHFFFAOYSA-N
XLogP6.80
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline
CID 19801854
2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 70102621
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline
CID 91066053
N-[2-(4-ethylsulfonylphenyl)ethyl]-4-methoxybenzamide
CID 110790705
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
methanamine;3-methoxypropane-1-sulfonic acid;quinoline
CID 158749423
4-bromo-N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 42272378
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-2-methyl-3-quinolin-6-ylpropanamide
CID 10135613
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
N-[2-(benzenesulfonyl)ethyl]-4-butoxybenzamide
CID 55735839
1-butylsulfonyl-4-methoxybenzene
CID 12696371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline?
The IUPAC name of ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline (CID 19801852) is ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline.
What is the SMILES notation for ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline?
The canonical SMILES for ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline is CCOC(=O)C(NC(=O)c1ccc(OC)cc1)Oc1ccc(CCCS(=O)(=O)c2ccc(Br)cc2)cc1.c1ccc2ncccc2c1.
What is the InChIKey of ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline?
The InChIKey is KYOYGRHULFYEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO7S.C9H7N/c1-3-35-27(31)26(29-25(30)20-8-14-22(34-2)15-9-20)36-23-12-6-19(7-13-23)5-4-18-37(32,33)24-16-10-21(28)11-17-24;1-2-6-9-8(4-1)5-3-7-10-9/h6-17,26H,3-5,18H2,1-2H3,(H,29,30);1-7H.
What are the key properties of ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline?
ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline has a molecular weight of 719.65 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(4-bromophenyl)sulfonylpropyl]phenoxy]-2-[(4-methoxybenzoyl)amino]acetate;quinoline is sourced from PubChem (CID 19801852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).