1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide

C17H23N3O3S — CID 72920988

IUPAC1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC1CCOc2ccccc2C1
InChIInChI=1S/C17H23N3O3S/c1-12-17(13(2)20(3)19-12)24(21,22)18-11-14-8-9-23-16-7-5-4-6-15(16)10-14/h4-7,14,18H,8-11H2,1-3H3
InChIKeyFDOWGONAQDIRFR-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.96
Rot. Bonds4

About 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide

1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide (PubChem CID 72920988) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
PubChem CID72920988
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC1CCOc2ccccc2C1
InChIInChI=1S/C17H23N3O3S/c1-12-17(13(2)20(3)19-12)24(21,22)18-11-14-8-9-23-16-7-5-4-6-15(16)10-14/h4-7,14,18H,8-11H2,1-3H3
InChIKeyFDOWGONAQDIRFR-UHFFFAOYSA-N
XLogP1.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806401
N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 97355226
4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
CID 72905660
(4S)-N-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 129370750
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-methyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylsulfamoyl]thiophene-2-carboxamide
CID 97204550
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 122188535
1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide
CID 95331561
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazole-5-carboxamide
CID 97120851
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-propylpyrazole-3-sulfonamide
CID 72914852
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide (CID 72920988) is 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCOc2ccccc2C1.
What is the InChIKey of 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide?
The InChIKey is FDOWGONAQDIRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-17(13(2)20(3)19-12)24(21,22)18-11-14-8-9-23-16-7-5-4-6-15(16)10-14/h4-7,14,18H,8-11H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide has a molecular weight of 349.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 72920988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).