N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide

C14H24N2O5S — CID 21484489

IUPACN-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C14H24N2O5S/c1-14(2,3)15-8-10(17)9-21-11-5-6-13(18)12(7-11)16-22(4,19)20/h5-7,10,15-18H,8-9H2,1-4H3
InChIKeyRSYFUVNBOFRTKQ-UHFFFAOYSA-N
MW332.42 g/mol
LogP0.89
Rot. Bonds7

About N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide

N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 21484489) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
PubChem CID21484489
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC NameN-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C14H24N2O5S/c1-14(2,3)15-8-10(17)9-21-11-5-6-13(18)12(7-11)16-22(4,19)20/h5-7,10,15-18H,8-9H2,1-4H3
InChIKeyRSYFUVNBOFRTKQ-UHFFFAOYSA-N
XLogP0.89
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide (CID 21484489) is N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide is CC(C)(C)NCC(O)COc1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is RSYFUVNBOFRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-14(2,3)15-8-10(17)9-21-11-5-6-13(18)12(7-11)16-22(4,19)20/h5-7,10,15-18H,8-9H2,1-4H3.
What are the key properties of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 332.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 21484489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).