2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid

C26H25NO5S — CID 23506785

IUPAC2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C26H25NO5S/c1-4-5-15-32-22-11-13-23(14-12-22)33(30,31)27(18-21-9-7-6-8-10-21)25-20(3)16-19(2)17-24(25)26(28)29/h6-14,16-17H,15,18H2,1-3H3,(H,28,29)
InChIKeyMZJCCIPDTIDUKU-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.80
Rot. Bonds8

About 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid

2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid (PubChem CID 23506785) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
PubChem CID23506785
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C26H25NO5S/c1-4-5-15-32-22-11-13-23(14-12-22)33(30,31)27(18-21-9-7-6-8-10-21)25-20(3)16-19(2)17-24(25)26(28)29/h6-14,16-17H,15,18H2,1-3H3,(H,28,29)
InChIKeyMZJCCIPDTIDUKU-UHFFFAOYSA-N
XLogP4.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(4-phenylmethoxyphenyl)sulfonylamino]-N-hydroxy-3,5-dimethylbenzamide
CID 21310756
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 17247458
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
CID 21310898
2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid
CID 101084897
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid (CID 23506785) is 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid is CC#CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The InChIKey is MZJCCIPDTIDUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-4-5-15-32-22-11-13-23(14-12-22)33(30,31)27(18-21-9-7-6-8-10-21)25-20(3)16-19(2)17-24(25)26(28)29/h6-14,16-17H,15,18H2,1-3H3,(H,28,29).
What are the key properties of 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid has a molecular weight of 463.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 23506785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).