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

C12H20N2O3S — CID 123134394

IUPACN-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
SMILESCC(C)NCCc1ccc(NS(C)(=O)=O)cc1O
InChIInChI=1S/C12H20N2O3S/c1-9(2)13-7-6-10-4-5-11(8-12(10)15)14-18(3,16)17/h4-5,8-9,13-15H,6-7H2,1-3H3
InChIKeyMPYKFFBKIJPBSF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.30
Rot. Bonds6

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

N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide (PubChem CID 123134394) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
PubChem CID123134394
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
SMILESCC(C)NCCc1ccc(NS(C)(=O)=O)cc1O
InChIInChI=1S/C12H20N2O3S/c1-9(2)13-7-6-10-4-5-11(8-12(10)15)14-18(3,16)17/h4-5,8-9,13-15H,6-7H2,1-3H3
InChIKeyMPYKFFBKIJPBSF-UHFFFAOYSA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide (CID 123134394) is N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide is CC(C)NCCc1ccc(NS(C)(=O)=O)cc1O.
What is the InChIKey of N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide?
The InChIKey is MPYKFFBKIJPBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)13-7-6-10-4-5-11(8-12(10)15)14-18(3,16)17/h4-5,8-9,13-15H,6-7H2,1-3H3.
What are the key properties of N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide?
N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123134394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).