N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C17H23N3O4S — CID 55902007

IUPACN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23N3O4S/c1-11(2)20-13(4)17(12(3)18-20)19-25(21,22)14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10-11,19H,5,8-9H2,1-4H3
InChIKeySRQBBFYAICKGKZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.04
Rot. Bonds4

About N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 55902007) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID55902007
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23N3O4S/c1-11(2)20-13(4)17(12(3)18-20)19-25(21,22)14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10-11,19H,5,8-9H2,1-4H3
InChIKeySRQBBFYAICKGKZ-UHFFFAOYSA-N
XLogP3.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 154836020
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 71890317
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46968703
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968636
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(2-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43064539
N-(5-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110727348
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide
CID 22110408
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 55902007) is N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is SRQBBFYAICKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-11(2)20-13(4)17(12(3)18-20)19-25(21,22)14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10-11,19H,5,8-9H2,1-4H3.
What are the key properties of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 365.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 55902007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).