N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide

C13H22N2O4S — CID 15072526

IUPACN-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide
SMILESCC(C)NCC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S/c1-10(2)14-8-12(16)9-19-13-6-4-11(5-7-13)15-20(3,17)18/h4-7,10,12,14-16H,8-9H2,1-3H3
InChIKeyWEHBLOLHUXXQND-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.80
Rot. Bonds8

About N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide

N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide (PubChem CID 15072526) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide
PubChem CID15072526
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC NameN-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide
SMILESCC(C)NCC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S/c1-10(2)14-8-12(16)9-19-13-6-4-11(5-7-13)15-20(3,17)18/h4-7,10,12,14-16H,8-9H2,1-3H3
InChIKeyWEHBLOLHUXXQND-UHFFFAOYSA-N
XLogP0.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide (CID 15072526) is N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide is CC(C)NCC(O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide?
The InChIKey is WEHBLOLHUXXQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-10(2)14-8-12(16)9-19-13-6-4-11(5-7-13)15-20(3,17)18/h4-7,10,12,14-16H,8-9H2,1-3H3.
What are the key properties of N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide?
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15072526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).