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

C17H21N3O3S — CID 97391247

IUPAC4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCOCCN1CCN(S(=O)(=O)c2ccccc2)Cc2cccnc21
InChIInChI=1S/C17H21N3O3S/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/h2-9H,10-14H2,1H3
InChIKeyXTDYLYOQEUWJOU-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.74
Rot. Bonds5

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

4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97391247) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97391247
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCOCCN1CCN(S(=O)(=O)c2ccccc2)Cc2cccnc21
InChIInChI=1S/C17H21N3O3S/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/h2-9H,10-14H2,1H3
InChIKeyXTDYLYOQEUWJOU-UHFFFAOYSA-N
XLogP1.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 735815
1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
Arylsulfonylpiperazine, 38
CID 23648694
1-(Phenylsulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 44237012
Arylsulfonylpiperazine, 7
CID 44237015
Arylsulfonylpiperazine, 8
CID 44237016
Arylsulfonylpiperazine, 11
CID 44237018
Arylsulfonylpiperazine, 24
CID 44237027
N-benzyl-N-methyl-6-morpholino-3-pyridinesulfonamide
CID 2738750
N-methyl-N-[(4-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 4786643
Benzyl(phenylsulfonyl)-2-pyridylamine
CID 668956
N-benzyl-N-(2-methylpropyl)-6-(4-methylsulfonylpiperazin-1-yl)pyridine-3-sulfonamide
CID 118526913

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?
The IUPAC name of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97391247) is 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is COCCN1CCN(S(=O)(=O)c2ccccc2)Cc2cccnc21.
What is the InChIKey of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is XTDYLYOQEUWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/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/h2-9H,10-14H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 347.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97391247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).