3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide

C19H20N2O5S2 — CID 42610285

IUPAC3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESCC(C)(C)C#Cc1cccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)c1
InChIInChI=1S/C19H20N2O5S2/c1-19(2,3)12-11-14-7-6-8-15(13-14)18(22)21-28(25,26)17-10-5-4-9-16(17)27(20,23)24/h4-10,13H,1-3H3,(H,21,22)(H2,20,23,24)
InChIKeyIARWLUOEHFSUQJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.85
Rot. Bonds4

About 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide

3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide (PubChem CID 42610285) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
PubChem CID42610285
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESCC(C)(C)C#Cc1cccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)c1
InChIInChI=1S/C19H20N2O5S2/c1-19(2,3)12-11-14-7-6-8-15(13-14)18(22)21-28(25,26)17-10-5-4-9-16(17)27(20,23)24/h4-10,13H,1-3H3,(H,21,22)(H2,20,23,24)
InChIKeyIARWLUOEHFSUQJ-UHFFFAOYSA-N
XLogP1.85
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbut-1-ynyl)benzamide
CID 69120535
2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119493
4-prop-1-en-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 89187439
4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610407
6-pyridin-2-yl-N-(2-sulfamoylphenyl)sulfonylpyridine-3-carboxamide
CID 71013158
acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
CID 69120578
4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 59581706
N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide
CID 89136186
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
CID 106331050
N-(2-chlorophenyl)sulfonyl-3-methoxybenzamide
CID 139085848
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 131921968
N-(5-amino-2-methoxyphenyl)sulfonylbenzamide
CID 154261942

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide (CID 42610285) is 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide is CC(C)(C)C#Cc1cccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)c1.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The InChIKey is IARWLUOEHFSUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-19(2,3)12-11-14-7-6-8-15(13-14)18(22)21-28(25,26)17-10-5-4-9-16(17)27(20,23)24/h4-10,13H,1-3H3,(H,21,22)(H2,20,23,24).
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide has a molecular weight of 420.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide is sourced from PubChem (CID 42610285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).