3-bromo-N-(3-ethynylphenyl)benzenesulfonamide

C14H10BrNO2S — CID 16615708

IUPAC3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrNO2S/c1-2-11-5-3-7-13(9-11)16-19(17,18)14-8-4-6-12(15)10-14/h1,3-10,16H
InChIKeyYPMXRWDUFRXREN-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.23
Rot. Bonds3

About 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide

3-bromo-N-(3-ethynylphenyl)benzenesulfonamide (PubChem CID 16615708) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
PubChem CID16615708
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrNO2S/c1-2-11-5-3-7-13(9-11)16-19(17,18)14-8-4-6-12(15)10-14/h1,3-10,16H
InChIKeyYPMXRWDUFRXREN-UHFFFAOYSA-N
XLogP3.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31783498
3-(benzenesulfonyl)-N-(3-bromophenyl)benzenesulfonamide
CID 1310237
3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111579
4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
CID 82844472
2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61113465
3-bromo-N-naphthalen-2-ylbenzenesulfonamide
CID 7938660
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
CID 61112716
3-bromo-N-(3,5-dichlorophenyl)benzenesulfonamide
CID 3833840

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide (CID 16615708) is 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
The InChIKey is YPMXRWDUFRXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c1-2-11-5-3-7-13(9-11)16-19(17,18)14-8-4-6-12(15)10-14/h1,3-10,16H.
What are the key properties of 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide?
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide has a molecular weight of 336.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-ethynylphenyl)benzenesulfonamide is sourced from PubChem (CID 16615708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).