4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid

C21H28N2O6S — CID 99979525

IUPAC4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC(C)(C)C)cc1OC
InChIInChI=1S/C21H28N2O6S/c1-21(2,3)23-16-8-7-15(20(24)25)13-19(16)30(26,27)22-11-10-14-6-9-17(28-4)18(12-14)29-5/h6-9,12-13,22-23H,10-11H2,1-5H3,(H,24,25)
InChIKeyLLTVVOZGOKDKHE-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.13
Rot. Bonds9

About 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid

4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid (PubChem CID 99979525) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
PubChem CID99979525
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC(C)(C)C)cc1OC
InChIInChI=1S/C21H28N2O6S/c1-21(2,3)23-16-8-7-15(20(24)25)13-19(16)30(26,27)22-11-10-14-6-9-17(28-4)18(12-14)29-5/h6-9,12-13,22-23H,10-11H2,1-5H3,(H,24,25)
InChIKeyLLTVVOZGOKDKHE-UHFFFAOYSA-N
XLogP3.13
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979592
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 45373626
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
CID 99985030
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid (CID 99979525) is 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid is COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC(C)(C)C)cc1OC.
What is the InChIKey of 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
The InChIKey is LLTVVOZGOKDKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-21(2,3)23-16-8-7-15(20(24)25)13-19(16)30(26,27)22-11-10-14-6-9-17(28-4)18(12-14)29-5/h6-9,12-13,22-23H,10-11H2,1-5H3,(H,24,25).
What are the key properties of 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid has a molecular weight of 436.53 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 99979525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).