N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

C18H19F2N3O4S2 — CID 55586201

IUPACN-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H19F2N3O4S2/c1-21(29(26,27)17-3-2-10-28-17)12-16(24)22-6-8-23(9-7-22)18(25)13-4-5-14(19)15(20)11-13/h2-5,10-11H,6-9,12H2,1H3
InChIKeyCHKCYSDEPSUNBZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.63
Rot. Bonds5

About N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 55586201) has the molecular formula C18H19F2N3O4S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
PubChem CID55586201
Molecular FormulaC18H19F2N3O4S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC NameN-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H19F2N3O4S2/c1-21(29(26,27)17-3-2-10-28-17)12-16(24)22-6-8-23(9-7-22)18(25)13-4-5-14(19)15(20)11-13/h2-5,10-11H,6-9,12H2,1H3
InChIKeyCHKCYSDEPSUNBZ-UHFFFAOYSA-N
XLogP1.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 32771155
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 55747131
N-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 63105109
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 55483623
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 9167729
N-methyl-N-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 9169589
N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 27809860
N-methyl-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 56551599
N-(3-methoxypropyl)-2-[4-[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]piperazin-1-yl]acetamide
CID 55429208
N-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 55589821
N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 17485175
N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 66260767

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (CID 55586201) is N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is CN(CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is CHKCYSDEPSUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S2/c1-21(29(26,27)17-3-2-10-28-17)12-16(24)22-6-8-23(9-7-22)18(25)13-4-5-14(19)15(20)11-13/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 443.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 55586201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).