3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide

C21H21NO3S2 — CID 9189330

IUPAC3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
SMILESCCc1ccc([C@H](NS(=O)(=O)c2cccc(C(C)=O)c2)c2cccs2)cc1
InChIInChI=1S/C21H21NO3S2/c1-3-16-9-11-17(12-10-16)21(20-8-5-13-26-20)22-27(24,25)19-7-4-6-18(14-19)15(2)23/h4-14,21-22H,3H2,1-2H3/t21-/m0/s1
InChIKeyAENRSHOJFFURFD-NRFANRHFSA-N
MW399.54 g/mol
LogP4.58
Rot. Bonds7

About 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide

3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide (PubChem CID 9189330) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
PubChem CID9189330
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
SMILESCCc1ccc([C@H](NS(=O)(=O)c2cccc(C(C)=O)c2)c2cccs2)cc1
InChIInChI=1S/C21H21NO3S2/c1-3-16-9-11-17(12-10-16)21(20-8-5-13-26-20)22-27(24,25)19-7-4-6-18(14-19)15(2)23/h4-14,21-22H,3H2,1-2H3/t21-/m0/s1
InChIKeyAENRSHOJFFURFD-NRFANRHFSA-N
XLogP4.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate
CID 42888408
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2,4-dimethoxybenzenesulfonamide
CID 26011077
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(4-ethylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46579996
3-chloro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 18279348
ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate
CID 8816031
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501743
3-acetyl-N-hexan-3-ylbenzenesulfonamide
CID 55031108
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-acetyl-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 110673600
3-acetyl-N-[(R)-phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 95145320
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide (CID 9189330) is 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide is CCc1ccc([C@H](NS(=O)(=O)c2cccc(C(C)=O)c2)c2cccs2)cc1.
What is the InChIKey of 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide?
The InChIKey is AENRSHOJFFURFD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-3-16-9-11-17(12-10-16)21(20-8-5-13-26-20)22-27(24,25)19-7-4-6-18(14-19)15(2)23/h4-14,21-22H,3H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide?
3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide has a molecular weight of 399.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide is sourced from PubChem (CID 9189330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).