[4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide

C13H22N2O3S — CID 86105292

IUPAC[4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCNC(CC)C(O)c1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C13H22N2O3S/c1-3-12(15-4-2)13(16)11-7-5-10(6-8-11)9-19(14,17)18/h5-8,12-13,15-16H,3-4,9H2,1-2H3,(H2,14,17,18)
InChIKeyBFCPLCDAJDKGDN-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.90
Rot. Bonds7

About [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide

[4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide (PubChem CID 86105292) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide
PubChem CID86105292
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name[4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCNC(CC)C(O)c1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C13H22N2O3S/c1-3-12(15-4-2)13(16)11-7-5-10(6-8-11)9-19(14,17)18/h5-8,12-13,15-16H,3-4,9H2,1-2H3,(H2,14,17,18)
InChIKeyBFCPLCDAJDKGDN-UHFFFAOYSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide (CID 86105292) is [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide is CCNC(CC)C(O)c1ccc(CS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide?
The InChIKey is BFCPLCDAJDKGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-12(15-4-2)13(16)11-7-5-10(6-8-11)9-19(14,17)18/h5-8,12-13,15-16H,3-4,9H2,1-2H3,(H2,14,17,18).
What are the key properties of [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide?
[4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide is sourced from PubChem (CID 86105292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).