N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide

C21H23NO4S2 — CID 99882820

IUPACN-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NCc2ccc([C@H](O)c3ccccc3)s2)cc1
InChIInChI=1S/C21H23NO4S2/c1-26-18-9-7-16(8-10-18)13-14-28(24,25)22-15-19-11-12-20(27-19)21(23)17-5-3-2-4-6-17/h2-12,21-23H,13-15H2,1H3/t21-/m1/s1
InChIKeyJUJDZGFHGYWZST-OAQYLSRUSA-N
MW417.55 g/mol
LogP3.50
Rot. Bonds9

About N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide

N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide (PubChem CID 99882820) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide
PubChem CID99882820
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC NameN-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NCc2ccc([C@H](O)c3ccccc3)s2)cc1
InChIInChI=1S/C21H23NO4S2/c1-26-18-9-7-16(8-10-18)13-14-28(24,25)22-15-19-11-12-20(27-19)21(23)17-5-3-2-4-6-17/h2-12,21-23H,13-15H2,1H3/t21-/m1/s1
InChIKeyJUJDZGFHGYWZST-OAQYLSRUSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The IUPAC name of N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide (CID 99882820) is N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide.
What is the SMILES notation for N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The canonical SMILES for N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide is COc1ccc(CCS(=O)(=O)NCc2ccc([C@H](O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The InChIKey is JUJDZGFHGYWZST-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-26-18-9-7-16(8-10-18)13-14-28(24,25)22-15-19-11-12-20(27-19)21(23)17-5-3-2-4-6-17/h2-12,21-23H,13-15H2,1H3/t21-/m1/s1.
What are the key properties of N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide?
N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(R)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-methoxyphenyl)ethanesulfonamide is sourced from PubChem (CID 99882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).