1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C18H17F6N3O2S — CID 2815614

IUPAC1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F6N3O2S/c19-17(20,21)13-2-5-15(6-3-13)30(28,29)27-9-1-8-26(10-11-27)16-7-4-14(12-25-16)18(22,23)24/h2-7,12H,1,8-11H2
InChIKeyWIJPQVDBWKOPRF-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.02
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 2815614) has the molecular formula C18H17F6N3O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID2815614
Molecular FormulaC18H17F6N3O2S
Molecular Weight453.41 g/mol
Exact Mass453.09
IUPAC Name1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F6N3O2S/c19-17(20,21)13-2-5-15(6-3-13)30(28,29)27-9-1-8-26(10-11-27)16-7-4-14(12-25-16)18(22,23)24/h2-7,12H,1,8-11H2
InChIKeyWIJPQVDBWKOPRF-UHFFFAOYSA-N
XLogP4.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,4-dimethyl-N-(2-oxo-2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)benzenesulfonamide
CID 2953239
1-[(4-Methylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 735815
11-Ethyl-6,8,9-trimethyl-pyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 462253
2-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 16267445
2-(3-(Trifluoromethyl)anilino)pyridine-3-Sulfonamide
CID 902072
1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
Arylsulfonylpiperazine, 10
CID 23648664
Arylsulfonylpiperazine, 38
CID 23648694
Arylsulfonylpiperazine, 18
CID 24901355
1-(Phenylsulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 44237012
Arylsulfonylpiperazine, 6
CID 44237014
Arylsulfonylpiperazine, 16
CID 44237021

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 2815614) is 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is WIJPQVDBWKOPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2S/c19-17(20,21)13-2-5-15(6-3-13)30(28,29)27-9-1-8-26(10-11-27)16-7-4-14(12-25-16)18(22,23)24/h2-7,12H,1,8-11H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 453.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 2815614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).