3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

C20H19NO4S2 — CID 73167918

IUPAC3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2ccc(C(O)c3ccccc3)s2)c1
InChIInChI=1S/C20H19NO4S2/c1-14(22)16-8-5-9-18(12-16)27(24,25)21-13-17-10-11-19(26-17)20(23)15-6-3-2-4-7-15/h2-12,20-21,23H,13H2,1H3
InChIKeyRMMGFUOMCYVGPW-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.51
Rot. Bonds7

About 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (PubChem CID 73167918) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
PubChem CID73167918
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2ccc(C(O)c3ccccc3)s2)c1
InChIInChI=1S/C20H19NO4S2/c1-14(22)16-8-5-9-18(12-16)27(24,25)21-13-17-10-11-19(26-17)20(23)15-6-3-2-4-7-15/h2-12,20-21,23H,13H2,1H3
InChIKeyRMMGFUOMCYVGPW-UHFFFAOYSA-N
XLogP3.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 72717773
4-chloro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 73167916
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 73167915
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]ethanesulfonamide
CID 121134216
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-propoxybenzenesulfonamide
CID 121134278
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894
3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 110631430
3-(1-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057681
3-acetyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665559
N-[2-(dimethylamino)-2-phenylethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 43016489
N-[[5-[furan-2-yl(hydroxy)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 121133566
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (CID 73167918) is 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCc2ccc(C(O)c3ccccc3)s2)c1.
What is the InChIKey of 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The InChIKey is RMMGFUOMCYVGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-14(22)16-8-5-9-18(12-16)27(24,25)21-13-17-10-11-19(26-17)20(23)15-6-3-2-4-7-15/h2-12,20-21,23H,13H2,1H3.
What are the key properties of 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 73167918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).