3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide

C13H19BrClNO4S — CID 61247098

IUPAC3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC(CO)CC(C)C
InChIInChI=1S/C13H19BrClNO4S/c1-8(2)4-10(7-17)16-21(18,19)12-6-9(15)5-11(14)13(12)20-3/h5-6,8,10,16-17H,4,7H2,1-3H3
InChIKeyZZKXVMSQKRRTQC-UHFFFAOYSA-N
MW400.72 g/mol
LogP2.80
Rot. Bonds7

About 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide

3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide (PubChem CID 61247098) has the molecular formula C13H19BrClNO4S and a molecular weight of 400.72 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide
PubChem CID61247098
Molecular FormulaC13H19BrClNO4S
Molecular Weight400.72 g/mol
Exact Mass398.99
IUPAC Name3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC(CO)CC(C)C
InChIInChI=1S/C13H19BrClNO4S/c1-8(2)4-10(7-17)16-21(18,19)12-6-9(15)5-11(14)13(12)20-3/h5-6,8,10,16-17H,4,7H2,1-3H3
InChIKeyZZKXVMSQKRRTQC-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.72
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-N-(1-hydroxypropan-2-yl)-2-methoxybenzenesulfonamide
CID 43502221
3-bromo-5-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 55544609
3-bromo-5-chloro-N-[2-(hydroxymethyl)cyclopentyl]-2-methoxybenzenesulfonamide
CID 103836067
2,5-dibromo-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61246459
methyl 2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 43423225
4-bromo-2,6-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61246458
methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 61247521
2,5-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-3-sulfonamide
CID 61247523
N-(1-hydroxy-4-methylpentan-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 61246370
N-(1-amino-4-methylpentan-2-yl)-5-chloro-2-methoxybenzenesulfonamide
CID 120710742
3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112812715
3-bromo-5-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 60534190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide (CID 61247098) is 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NC(CO)CC(C)C.
What is the InChIKey of 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide?
The InChIKey is ZZKXVMSQKRRTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO4S/c1-8(2)4-10(7-17)16-21(18,19)12-6-9(15)5-11(14)13(12)20-3/h5-6,8,10,16-17H,4,7H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide?
3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide has a molecular weight of 400.72 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 61247098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).