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

C26H27NO8S — CID 21310900

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCCCCC(=O)O)cccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO8S/c1-34-20-13-15-21(16-14-20)36(32,33)27(18-19-8-3-2-4-9-19)25-22(26(30)31)10-7-11-23(25)35-17-6-5-12-24(28)29/h2-4,7-11,13-16H,5-6,12,17-18H2,1H3,(H,28,29)(H,30,31)
InChIKeyOCKLBWQHZABVOF-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.42
Rot. Bonds13

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid (PubChem CID 21310900) has the molecular formula C26H27NO8S and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
PubChem CID21310900
Molecular FormulaC26H27NO8S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCCCCC(=O)O)cccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO8S/c1-34-20-13-15-21(16-14-20)36(32,33)27(18-19-8-3-2-4-9-19)25-22(26(30)31)10-7-11-23(25)35-17-6-5-12-24(28)29/h2-4,7-11,13-16H,5-6,12,17-18H2,1H3,(H,28,29)(H,30,31)
InChIKeyOCKLBWQHZABVOF-UHFFFAOYSA-N
XLogP4.42
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.42
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-(3-hydroxypropoxy)benzoic acid
CID 21310898
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
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-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid (CID 21310900) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCCCCC(=O)O)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid?
The InChIKey is OCKLBWQHZABVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S/c1-34-20-13-15-21(16-14-20)36(32,33)27(18-19-8-3-2-4-9-19)25-22(26(30)31)10-7-11-23(25)35-17-6-5-12-24(28)29/h2-4,7-11,13-16H,5-6,12,17-18H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid has a molecular weight of 513.57 g/mol, XLogP of 4.42, 13 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-(4-carboxybutoxy)benzoic acid is sourced from PubChem (CID 21310900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).