2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

C61H69N3O19S3 — CID 158781602

IUPAC2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCCCCS(=O)(=O)Nc1ccc(OCCOc2ccccc2C(=O)O)cc1.CCS(=O)(=O)Nc1ccc(OCCOc2ccccc2C(=O)O)cc1.COc1cc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C25H27NO7S.C19H23NO6S.C17H19NO6S/c1-16-15-23(31-4)17(2)18(3)24(16)34(29,30)26-19-9-11-20(12-10-19)32-13-14-33-22-8-6-5-7-21(22)25(27)28;1-2-3-14-27(23,24)20-15-8-10-16(11-9-15)25-12-13-26-18-7-5-4-6-17(18)19(21)22;1-2-25(21,22)18-13-7-9-14(10-8-13)23-11-12-24-16-6-4-3-5-15(16)17(19)20/h5-12,15,26H,13-14H2,1-4H3,(H,27,28);4-11,20H,2-3,12-14H2,1H3,(H,21,22);3-10,18H,2,11-12H2,1H3,(H,19,20)
InChIKeyIRDQFHNDBOINLB-UHFFFAOYSA-N
MW1244.43 g/mol
LogP10.57
Rot. Bonds30

About 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 158781602) has the molecular formula C61H69N3O19S3 and a molecular weight of 1244.43 g/mol. Its IUPAC name is 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID158781602
Molecular FormulaC61H69N3O19S3
Molecular Weight1244.43 g/mol
Exact Mass1243.37
IUPAC Name2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCCCCS(=O)(=O)Nc1ccc(OCCOc2ccccc2C(=O)O)cc1.CCS(=O)(=O)Nc1ccc(OCCOc2ccccc2C(=O)O)cc1.COc1cc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C25H27NO7S.C19H23NO6S.C17H19NO6S/c1-16-15-23(31-4)17(2)18(3)24(16)34(29,30)26-19-9-11-20(12-10-19)32-13-14-33-22-8-6-5-7-21(22)25(27)28;1-2-3-14-27(23,24)20-15-8-10-16(11-9-15)25-12-13-26-18-7-5-4-6-17(18)19(21)22;1-2-25(21,22)18-13-7-9-14(10-8-13)23-11-12-24-16-6-4-3-5-15(16)17(19)20/h5-12,15,26H,13-14H2,1-4H3,(H,27,28);4-11,20H,2-3,12-14H2,1H3,(H,21,22);3-10,18H,2,11-12H2,1H3,(H,19,20)
InChIKeyIRDQFHNDBOINLB-UHFFFAOYSA-N
XLogP10.57
TPSA315.02 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001244.43
LogP ≤ 510.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid with MolForge

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Related Compounds

2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 158251988
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954263
5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
CID 100820211
N-[4-(2,5-dimethoxyanilino)phenyl]butane-1-sulfonamide
CID 112987904
methyl 2-[4-(butylsulfonylamino)anilino]benzoate
CID 112988467
N-[2-[(4-ethoxyphenyl)sulfamoyl]-3-methylphenyl]-2-methoxybenzamide
CID 2381921
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
2-pentoxybenzoic acid;hydrochloride
CID 70416265

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 158781602) is 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is CCCCS(=O)(=O)Nc1ccc(OCCOc2ccccc2C(=O)O)cc1.CCS(=O)(=O)Nc1ccc(OCCOc2ccccc2C(=O)O)cc1.COc1cc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c(C)c1C.
What is the InChIKey of 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is IRDQFHNDBOINLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S.C19H23NO6S.C17H19NO6S/c1-16-15-23(31-4)17(2)18(3)24(16)34(29,30)26-19-9-11-20(12-10-19)32-13-14-33-22-8-6-5-7-21(22)25(27)28;1-2-3-14-27(23,24)20-15-8-10-16(11-9-15)25-12-13-26-18-7-5-4-6-17(18)19(21)22;1-2-25(21,22)18-13-7-9-14(10-8-13)23-11-12-24-16-6-4-3-5-15(16)17(19)20/h5-12,15,26H,13-14H2,1-4H3,(H,27,28);4-11,20H,2-3,12-14H2,1H3,(H,21,22);3-10,18H,2,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 1244.43 g/mol, XLogP of 10.57, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 158781602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).