N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C21H28N2O4S — CID 59789260

IUPACN-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CNC2(Cc3ccccc3)CCCC2)ccc1O
InChIInChI=1S/C21H28N2O4S/c1-28(26,27)23-18-13-17(9-10-19(18)24)20(25)15-22-21(11-5-6-12-21)14-16-7-3-2-4-8-16/h2-4,7-10,13,20,22-25H,5-6,11-12,14-15H2,1H3
InChIKeyASEDJFRGRUIAGN-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.94
Rot. Bonds8

About N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 59789260) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID59789260
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CNC2(Cc3ccccc3)CCCC2)ccc1O
InChIInChI=1S/C21H28N2O4S/c1-28(26,27)23-18-13-17(9-10-19(18)24)20(25)15-22-21(11-5-6-12-21)14-16-7-3-2-4-8-16/h2-4,7-10,13,20,22-25H,5-6,11-12,14-15H2,1H3
InChIKeyASEDJFRGRUIAGN-UHFFFAOYSA-N
XLogP2.94
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 59789260) is N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CNC2(Cc3ccccc3)CCCC2)ccc1O.
What is the InChIKey of N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is ASEDJFRGRUIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-28(26,27)23-18-13-17(9-10-19(18)24)20(25)15-22-21(11-5-6-12-21)14-16-7-3-2-4-8-16/h2-4,7-10,13,20,22-25H,5-6,11-12,14-15H2,1H3.
What are the key properties of N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 404.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 59789260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).