1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

C16H16F4N4O2S — CID 2811513

IUPAC1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H16F4N4O2S/c17-12-2-4-13(5-3-12)27(25,26)24-9-1-8-23(10-11-24)15-21-7-6-14(22-15)16(18,19)20/h2-7H,1,8-11H2
InChIKeySPSWRWFBMLIJPS-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 2811513) has the molecular formula C16H16F4N4O2S and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID2811513
Molecular FormulaC16H16F4N4O2S
Molecular Weight404.39 g/mol
Exact Mass404.09
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H16F4N4O2S/c17-12-2-4-13(5-3-12)27(25,26)24-9-1-8-23(10-11-24)15-21-7-6-14(22-15)16(18,19)20/h2-7H,1,8-11H2
InChIKeySPSWRWFBMLIJPS-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 118883427
CID 118883427
2-[4-(Benzenesulfonyl)piperazin-1-yl]pyrimidine
CID 4669887
2-(4-((4-Fluorophenyl)sulfonyl)piperazin-1-yl)pyrimidine
CID 846131
5-(4-Phenylpiperazin-1-yl)sulfonylpyrimidin-2-amine
CID 16031229
N-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 122187643
N-(4-methyl-2-pyrimidinyl)benzenesulfonamide
CID 2218567
2-amino-N-(2,4-difluorophenyl)pyrimidine-5-sulfonamide
CID 16031210
N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)benzenesulfonamide
CID 2795996
2-{4-[(2,5-Difluorophenyl)sulfonyl]piperazin-1-yl}pyrimidine
CID 17375853
(R)-3-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)benzenesulfonamide
CID 118883441
(R)-2-(2-(1,1-difluoroethyl)-4-(3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 137554425
(S)-2-(2-(1,1-difluoroethyl)-4-(3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 137554426

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (CID 2811513) is 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is SPSWRWFBMLIJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O2S/c17-12-2-4-13(5-3-12)27(25,26)24-9-1-8-23(10-11-24)15-21-7-6-14(22-15)16(18,19)20/h2-7H,1,8-11H2.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 404.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 2811513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).