4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H22F3N3O5S — CID 118744578

IUPAC4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(S(=O)(=O)c2ccccc2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S.C2HF3O2/c1-23-13-12-19-10-11-20(14-15-6-5-9-18-17(15)19)24(21,22)16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9H,10-14H2,1H3;(H,6,7)
InChIKeyKDRJRWDHACFPDT-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.37
Rot. Bonds5

About 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid

4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744578) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744578
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(S(=O)(=O)c2ccccc2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S.C2HF3O2/c1-23-13-12-19-10-11-20(14-15-6-5-9-18-17(15)19)24(21,22)16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9H,10-14H2,1H3;(H,6,7)
InChIKeyKDRJRWDHACFPDT-UHFFFAOYSA-N
XLogP2.37
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744578) is 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is COCCN1CCN(S(=O)(=O)c2ccccc2)Cc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is KDRJRWDHACFPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.C2HF3O2/c1-23-13-12-19-10-11-20(14-15-6-5-9-18-17(15)19)24(21,22)16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9H,10-14H2,1H3;(H,6,7).
What are the key properties of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 461.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).