N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide

C18H19F3N4O5S2 — CID 55666815

IUPACN-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H19F3N4O5S2/c1-23(31(27,28)13-3-2-6-22-11-13)12-16(26)24-7-9-25(10-8-24)32(29,30)15-5-4-14(19)17(20)18(15)21/h2-6,11H,7-10,12H2,1H3
InChIKeyUGTQXWWTIPKWRW-UHFFFAOYSA-N
MW492.50 g/mol
LogP0.65
Rot. Bonds6

About N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide

N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide (PubChem CID 55666815) has the molecular formula C18H19F3N4O5S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide
PubChem CID55666815
Molecular FormulaC18H19F3N4O5S2
Molecular Weight492.50 g/mol
Exact Mass492.07
IUPAC NameN-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H19F3N4O5S2/c1-23(31(27,28)13-3-2-6-22-11-13)12-16(26)24-7-9-25(10-8-24)32(29,30)15-5-4-14(19)17(20)18(15)21/h2-6,11H,7-10,12H2,1H3
InChIKeyUGTQXWWTIPKWRW-UHFFFAOYSA-N
XLogP0.65
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 119414940
2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707682
N-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55623713
N-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 46490174
N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 55956101
N-ethyl-1-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]piperidine-3-carboxamide
CID 49050534
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
2-[4-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]morpholin-2-yl]acetic acid
CID 120527570
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 120569880
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47029650

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide (CID 55666815) is N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide is CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide?
The InChIKey is UGTQXWWTIPKWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5S2/c1-23(31(27,28)13-3-2-6-22-11-13)12-16(26)24-7-9-25(10-8-24)32(29,30)15-5-4-14(19)17(20)18(15)21/h2-6,11H,7-10,12H2,1H3.
What are the key properties of N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide?
N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide has a molecular weight of 492.50 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 55666815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).