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

C15H21F3N4O3S — CID 55685279

IUPACN-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCCN(CC(F)(F)F)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C15H21F3N4O3S/c1-20(26(24,25)13-4-2-5-19-10-13)11-14(23)22-7-3-6-21(8-9-22)12-15(16,17)18/h2,4-5,10H,3,6-9,11-12H2,1H3
InChIKeyPAMGNXCJAKFUGQ-UHFFFAOYSA-N
MW394.42 g/mol
LogP0.80
Rot. Bonds5

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

N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide (PubChem CID 55685279) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide
PubChem CID55685279
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC NameN-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCCN(CC(F)(F)F)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C15H21F3N4O3S/c1-20(26(24,25)13-4-2-5-19-10-13)11-14(23)22-7-3-6-21(8-9-22)12-15(16,17)18/h2,4-5,10H,3,6-9,11-12H2,1H3
InChIKeyPAMGNXCJAKFUGQ-UHFFFAOYSA-N
XLogP0.80
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide (CID 55685279) is N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide is CN(CC(=O)N1CCCN(CC(F)(F)F)CC1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide?
The InChIKey is PAMGNXCJAKFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c1-20(26(24,25)13-4-2-5-19-10-13)11-14(23)22-7-3-6-21(8-9-22)12-15(16,17)18/h2,4-5,10H,3,6-9,11-12H2,1H3.
What are the key properties of N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide?
N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide has a molecular weight of 394.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 55685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).