N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide

C21H20FNO5S2 — CID 22584101

IUPACN-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H20FNO5S2/c1-27-17-10-5-14(12-18(17)28-2)21(24)23-13-20(19-4-3-11-29-19)30(25,26)16-8-6-15(22)7-9-16/h3-12,20H,13H2,1-2H3,(H,23,24)
InChIKeyNRVAFPZBZQIVHH-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.85
Rot. Bonds8

About N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide

N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide (PubChem CID 22584101) has the molecular formula C21H20FNO5S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
PubChem CID22584101
Molecular FormulaC21H20FNO5S2
Molecular Weight449.53 g/mol
Exact Mass449.08
IUPAC NameN-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H20FNO5S2/c1-27-17-10-5-14(12-18(17)28-2)21(24)23-13-20(19-4-3-11-29-19)30(25,26)16-8-6-15(22)7-9-16/h3-12,20H,13H2,1-2H3,(H,23,24)
InChIKeyNRVAFPZBZQIVHH-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 92693452
4-fluoro-N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 22584082
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7279927
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 27555335
3-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268528
3,4-diethoxy-N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 92693338
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 43981238
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 40775012
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 20962805
2,6-difluoro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 27545836
N-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3-fluorobenzamide
CID 27546075

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide (CID 22584101) is N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
The InChIKey is NRVAFPZBZQIVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S2/c1-27-17-10-5-14(12-18(17)28-2)21(24)23-13-20(19-4-3-11-29-19)30(25,26)16-8-6-15(22)7-9-16/h3-12,20H,13H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide has a molecular weight of 449.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 22584101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).