5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide

C16H12BrCl2NO3S — CID 146545830

IUPAC5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide
SMILESCC#Cc1cc(Cl)ccc1N(C)S(=O)(=O)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C16H12BrCl2NO3S/c1-3-4-10-7-12(18)5-6-14(10)20(2)24(22,23)15-9-11(17)8-13(19)16(15)21/h5-9,21H,1-2H3
InChIKeyRBWRBWNALUXKNM-UHFFFAOYSA-N
MW449.15 g/mol
LogP4.66
Rot. Bonds3

About 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide

5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide (PubChem CID 146545830) has the molecular formula C16H12BrCl2NO3S and a molecular weight of 449.15 g/mol. Its IUPAC name is 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide
PubChem CID146545830
Molecular FormulaC16H12BrCl2NO3S
Molecular Weight449.15 g/mol
Exact Mass446.91
IUPAC Name5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide
SMILESCC#Cc1cc(Cl)ccc1N(C)S(=O)(=O)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C16H12BrCl2NO3S/c1-3-4-10-7-12(18)5-6-14(10)20(2)24(22,23)15-9-11(17)8-13(19)16(15)21/h5-9,21H,1-2H3
InChIKeyRBWRBWNALUXKNM-UHFFFAOYSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.15
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide (CID 146545830) is 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide is CC#Cc1cc(Cl)ccc1N(C)S(=O)(=O)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide?
The InChIKey is RBWRBWNALUXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO3S/c1-3-4-10-7-12(18)5-6-14(10)20(2)24(22,23)15-9-11(17)8-13(19)16(15)21/h5-9,21H,1-2H3.
What are the key properties of 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide?
5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide has a molecular weight of 449.15 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-N-(4-chloro-2-prop-1-ynylphenyl)-2-hydroxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 146545830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).