2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide

C19H23Br2NO3S — CID 45479956

IUPAC2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1cccc(CN(CCC(C)C)S(=O)(=O)c2cc(Br)ccc2Br)c1
InChIInChI=1S/C19H23Br2NO3S/c1-14(2)9-10-22(13-15-5-4-6-17(11-15)25-3)26(23,24)19-12-16(20)7-8-18(19)21/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyAALUXFPYXVFRCR-UHFFFAOYSA-N
MW505.27 g/mol
LogP5.46
Rot. Bonds8

About 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide

2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 45479956) has the molecular formula C19H23Br2NO3S and a molecular weight of 505.27 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
PubChem CID45479956
Molecular FormulaC19H23Br2NO3S
Molecular Weight505.27 g/mol
Exact Mass502.98
IUPAC Name2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1cccc(CN(CCC(C)C)S(=O)(=O)c2cc(Br)ccc2Br)c1
InChIInChI=1S/C19H23Br2NO3S/c1-14(2)9-10-22(13-15-5-4-6-17(11-15)25-3)26(23,24)19-12-16(20)7-8-18(19)21/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyAALUXFPYXVFRCR-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.27
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide (CID 45479956) is 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide is COc1cccc(CN(CCC(C)C)S(=O)(=O)c2cc(Br)ccc2Br)c1.
What is the InChIKey of 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is AALUXFPYXVFRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br2NO3S/c1-14(2)9-10-22(13-15-5-4-6-17(11-15)25-3)26(23,24)19-12-16(20)7-8-18(19)21/h4-8,11-12,14H,9-10,13H2,1-3H3.
What are the key properties of 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 505.27 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 45479956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).