2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide

C14H17BrN2O3S — CID 32693294

IUPAC2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br
InChIInChI=1S/C14H17BrN2O3S/c1-5-8-16-13(18)11-9-10(6-7-12(11)15)21(19,20)17-14(2,3)4/h1,6-7,9,17H,8H2,2-4H3,(H,16,18)
InChIKeyDCXVEMFFLNEFSB-UHFFFAOYSA-N
MW373.27 g/mol
LogP1.89
Rot. Bonds4

About 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide

2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide (PubChem CID 32693294) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide
PubChem CID32693294
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br
InChIInChI=1S/C14H17BrN2O3S/c1-5-8-16-13(18)11-9-10(6-7-12(11)15)21(19,20)17-14(2,3)4/h1,6-7,9,17H,8H2,2-4H3,(H,16,18)
InChIKeyDCXVEMFFLNEFSB-UHFFFAOYSA-N
XLogP1.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(tert-butylsulfamoyl)-N-(3-ethoxypropyl)benzamide
CID 32886231
2-bromo-5-(tert-butylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 32537367
2-bromo-5-(tert-butylsulfamoyl)-N-pyridin-4-ylbenzamide
CID 32896855
2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
CID 32795071
2-bromo-5-(tert-butylsulfamoyl)-N-(3-fluorophenyl)benzamide
CID 26579182
5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
CID 30601811
N-(2-amino-2-oxoethyl)-2-bromo-5-(methylsulfamoyl)benzamide
CID 9296499
2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
CID 43140612
2-bromo-5-(tert-butylsulfamoyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38259281
5-(tert-butylsulfamoyl)-2-methyl-N-(3-methylbutyl)benzamide
CID 35515135
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752
5-(tert-butylsulfamoyl)-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 31336695

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide?
The IUPAC name of 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide (CID 32693294) is 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br.
What is the InChIKey of 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide?
The InChIKey is DCXVEMFFLNEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-5-8-16-13(18)11-9-10(6-7-12(11)15)21(19,20)17-14(2,3)4/h1,6-7,9,17H,8H2,2-4H3,(H,16,18).
What are the key properties of 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide?
2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide has a molecular weight of 373.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 32693294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).