1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide

C12H18BrNO3S — CID 75431513

IUPAC1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide
SMILESCC(O)CCN(C)S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-10(15)7-8-14(2)18(16,17)9-11-3-5-12(13)6-4-11/h3-6,10,15H,7-9H2,1-2H3
InChIKeyOPKOQMJQZZPSTA-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.98
Rot. Bonds6

About 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide

1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide (PubChem CID 75431513) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide
PubChem CID75431513
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide
SMILESCC(O)CCN(C)S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-10(15)7-8-14(2)18(16,17)9-11-3-5-12(13)6-4-11/h3-6,10,15H,7-9H2,1-2H3
InChIKeyOPKOQMJQZZPSTA-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide (CID 75431513) is 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide is CC(O)CCN(C)S(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide?
The InChIKey is OPKOQMJQZZPSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-10(15)7-8-14(2)18(16,17)9-11-3-5-12(13)6-4-11/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide?
1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3-hydroxybutyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 75431513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).