5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide

C14H22BrNO4S — CID 103896638

IUPAC5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)CCCO
InChIInChI=1S/C14H22BrNO4S/c1-14(2,7-4-8-17)10-16-21(18,19)13-9-11(15)5-6-12(13)20-3/h5-6,9,16-17H,4,7-8,10H2,1-3H3
InChIKeyXGAAALFZRJLVEJ-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.53
Rot. Bonds8

About 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide

5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide (PubChem CID 103896638) has the molecular formula C14H22BrNO4S and a molecular weight of 380.30 g/mol. Its IUPAC name is 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide
PubChem CID103896638
Molecular FormulaC14H22BrNO4S
Molecular Weight380.30 g/mol
Exact Mass379.05
IUPAC Name5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)CCCO
InChIInChI=1S/C14H22BrNO4S/c1-14(2,7-4-8-17)10-16-21(18,19)13-9-11(15)5-6-12(13)20-3/h5-6,9,16-17H,4,7-8,10H2,1-3H3
InChIKeyXGAAALFZRJLVEJ-UHFFFAOYSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
5-bromo-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 66107574
5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 113372044
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
CID 115638749
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993
5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429872
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
5-bromo-N-(1-hydroxy-2-methylbutan-2-yl)-2-methoxybenzenesulfonamide
CID 64557804
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide (CID 103896638) is 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)CCCO.
What is the InChIKey of 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide?
The InChIKey is XGAAALFZRJLVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4S/c1-14(2,7-4-8-17)10-16-21(18,19)13-9-11(15)5-6-12(13)20-3/h5-6,9,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide?
5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide has a molecular weight of 380.30 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 103896638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).