5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide

C12H13BrN4O3S — CID 106467586

IUPAC5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1CCOc2ccccc21
InChIInChI=1S/C12H13BrN4O3S/c1-17-12(11(13)14-16-17)21(18,19)15-9-6-7-20-10-5-3-2-4-8(9)10/h2-5,9,15H,6-7H2,1H3
InChIKeyDFXVTHUPIMASOV-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.38
Rot. Bonds3

About 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106467586) has the molecular formula C12H13BrN4O3S and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106467586
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1CCOc2ccccc21
InChIInChI=1S/C12H13BrN4O3S/c1-17-12(11(13)14-16-17)21(18,19)15-9-6-7-20-10-5-3-2-4-8(9)10/h2-5,9,15H,6-7H2,1H3
InChIKeyDFXVTHUPIMASOV-UHFFFAOYSA-N
XLogP1.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
CID 99796874
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-1-methylpyrazole-4-sulfonamide
CID 61108787
N-(3,4-dihydro-2H-chromen-4-yl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 18096764
(4R)-4-[[methyl(propan-2-yl)sulfamoyl]amino]-3,4-dihydro-2H-chromene
CID 94026699
(2R,6R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylmorpholine-4-sulfonamide
CID 51930254
N-(3,4-dihydro-2H-chromen-4-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 42960718
N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 42960719
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-sulfonamide
CID 150542677
5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]sulfamoyl]-2-methylbenzamide
CID 34042955
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-phenylmethanesulfonamide
CID 33038573
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 55063038

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide (CID 106467586) is 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC1CCOc2ccccc21.
What is the InChIKey of 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is DFXVTHUPIMASOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-17-12(11(13)14-16-17)21(18,19)15-9-6-7-20-10-5-3-2-4-8(9)10/h2-5,9,15H,6-7H2,1H3.
What are the key properties of 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 373.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106467586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).