N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide

C22H30N2O5S — CID 23106109

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(CC2(NCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CCCC2)cc1
InChIInChI=1S/C22H30N2O5S/c1-29-18-8-5-16(6-9-18)14-22(11-3-4-12-22)23-15-21(26)17-7-10-20(25)19(13-17)24-30(2,27)28/h5-10,13,21,23-26H,3-4,11-12,14-15H2,1-2H3
InChIKeyZGGWBHFVVMWUHZ-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.95
Rot. Bonds9

About N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 23106109) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID23106109
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(CC2(NCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CCCC2)cc1
InChIInChI=1S/C22H30N2O5S/c1-29-18-8-5-16(6-9-18)14-22(11-3-4-12-22)23-15-21(26)17-7-10-20(25)19(13-17)24-30(2,27)28/h5-10,13,21,23-26H,3-4,11-12,14-15H2,1-2H3
InChIKeyZGGWBHFVVMWUHZ-UHFFFAOYSA-N
XLogP2.95
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.95
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-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide (CID 23106109) is N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide is COc1ccc(CC2(NCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CCCC2)cc1.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is ZGGWBHFVVMWUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-29-18-8-5-16(6-9-18)14-22(11-3-4-12-22)23-15-21(26)17-7-10-20(25)19(13-17)24-30(2,27)28/h5-10,13,21,23-26H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[[1-[(4-methoxyphenyl)methyl]cyclopentyl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23106109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).