2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline

C34H31ClN2O7S — CID 19801854

IUPAC2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline
SMILESCOc1cccc(C(=O)NC(Oc2ccc(CCCS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O)c1.c1ccc2ncccc2c1
InChIInChI=1S/C25H24ClNO7S.C9H7N/c1-33-21-6-2-5-18(16-21)23(28)27-24(25(29)30)34-20-11-7-17(8-12-20)4-3-15-35(31,32)22-13-9-19(26)10-14-22;1-2-6-9-8(4-1)5-3-7-10-9/h2,5-14,16,24H,3-4,15H2,1H3,(H,27,28)(H,29,30);1-7H
InChIKeyVLKUHWSCBDHFOE-UHFFFAOYSA-N
MW647.15 g/mol
LogP6.21
Rot. Bonds11

About 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline (PubChem CID 19801854) has the molecular formula C34H31ClN2O7S and a molecular weight of 647.15 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline
PubChem CID19801854
Molecular FormulaC34H31ClN2O7S
Molecular Weight647.15 g/mol
Exact Mass646.15
IUPAC Name2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline
SMILESCOc1cccc(C(=O)NC(Oc2ccc(CCCS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O)c1.c1ccc2ncccc2c1
InChIInChI=1S/C25H24ClNO7S.C9H7N/c1-33-21-6-2-5-18(16-21)23(28)27-24(25(29)30)34-20-11-7-17(8-12-20)4-3-15-35(31,32)22-13-9-19(26)10-14-22;1-2-6-9-8(4-1)5-3-7-10-9/h2,5-14,16,24H,3-4,15H2,1H3,(H,27,28)(H,29,30);1-7H
InChIKeyVLKUHWSCBDHFOE-UHFFFAOYSA-N
XLogP6.21
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.15
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 19611581
2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 67596615
2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 70102621
3-methoxybenzoic acid;quinoline
CID 67785482
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
N-[1-(3-methoxyphenyl)ethyl]quinoline-6-carboxamide
CID 69276532
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
(2S)-2-amino-3-[4-[(4-chlorophenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxybenzoyl)amino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]propanoic acid;(2S)-2-amino-3-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]propanoic acid
CID 157309932
ethane;2-(4-propylsulfonylphenyl)acetic acid;quinoline
CID 91066053
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
CID 19611454
N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 86292915
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17008010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline (CID 19801854) is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline is COc1cccc(C(=O)NC(Oc2ccc(CCCS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O)c1.c1ccc2ncccc2c1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline?
The InChIKey is VLKUHWSCBDHFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO7S.C9H7N/c1-33-21-6-2-5-18(16-21)23(28)27-24(25(29)30)34-20-11-7-17(8-12-20)4-3-15-35(31,32)22-13-9-19(26)10-14-22;1-2-6-9-8(4-1)5-3-7-10-9/h2,5-14,16,24H,3-4,15H2,1H3,(H,27,28)(H,29,30);1-7H.
What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline?
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline has a molecular weight of 647.15 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline is sourced from PubChem (CID 19801854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).