methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

C19H20F3N3O4S — CID 31766947

IUPACmethyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C19H20F3N3O4S/c1-29-18(26)14-4-2-5-16(12-14)30(27,28)25-9-3-8-24(10-11-25)17-7-6-15(13-23-17)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyAENTZJLTPHMBDA-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate (PubChem CID 31766947) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
PubChem CID31766947
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Namemethyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C19H20F3N3O4S/c1-29-18(26)14-4-2-5-16(12-14)30(27,28)25-9-3-8-24(10-11-25)17-7-6-15(13-23-17)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyAENTZJLTPHMBDA-UHFFFAOYSA-N
XLogP2.79
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
CID 122281720
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 24592308
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2385480
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 26532044

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate (CID 31766947) is methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The InChIKey is AENTZJLTPHMBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-29-18(26)14-4-2-5-16(12-14)30(27,28)25-9-3-8-24(10-11-25)17-7-6-15(13-23-17)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3.
What are the key properties of methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate has a molecular weight of 443.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 31766947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).