N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide

C11H16BrNO3S — CID 71969760

IUPACN-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide
SMILESCCC(O)(CNS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-3-11(14,8-13-17(2,15)16)9-4-6-10(12)7-5-9/h4-7,13-14H,3,8H2,1-2H3
InChIKeyXWKSNBZPBYVXCC-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.60
Rot. Bonds5

About N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide

N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide (PubChem CID 71969760) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide
PubChem CID71969760
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide
SMILESCCC(O)(CNS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-3-11(14,8-13-17(2,15)16)9-4-6-10(12)7-5-9/h4-7,13-14H,3,8H2,1-2H3
InChIKeyXWKSNBZPBYVXCC-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide (CID 71969760) is N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide is CCC(O)(CNS(C)(=O)=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide?
The InChIKey is XWKSNBZPBYVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-3-11(14,8-13-17(2,15)16)9-4-6-10(12)7-5-9/h4-7,13-14H,3,8H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide?
N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide is sourced from PubChem (CID 71969760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).