2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid

C24H25NO7S — CID 21310898

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCCCO)cccc2C(=O)O)cc1
InChIInChI=1S/C24H25NO7S/c1-31-19-11-13-20(14-12-19)33(29,30)25(17-18-7-3-2-4-8-18)23-21(24(27)28)9-5-10-22(23)32-16-6-15-26/h2-5,7-14,26H,6,15-17H2,1H3,(H,27,28)
InChIKeySESYKBGIKKZIDY-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.55
Rot. Bonds11

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid (PubChem CID 21310898) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
PubChem CID21310898
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCCCO)cccc2C(=O)O)cc1
InChIInChI=1S/C24H25NO7S/c1-31-19-11-13-20(14-12-19)33(29,30)25(17-18-7-3-2-4-8-18)23-21(24(27)28)9-5-10-22(23)32-16-6-15-26/h2-5,7-14,26H,6,15-17H2,1H3,(H,27,28)
InChIKeySESYKBGIKKZIDY-UHFFFAOYSA-N
XLogP3.55
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
CID 21310900
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
CID 21310910
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(3-ethoxyphenyl)methyl]benzamide
CID 99940224
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid (CID 21310898) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCCCO)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid?
The InChIKey is SESYKBGIKKZIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-31-19-11-13-20(14-12-19)33(29,30)25(17-18-7-3-2-4-8-18)23-21(24(27)28)9-5-10-22(23)32-16-6-15-26/h2-5,7-14,26H,6,15-17H2,1H3,(H,27,28).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid has a molecular weight of 471.53 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 21310898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).