4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide

C20H20BrFN4O2S — CID 24651088

IUPAC4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)ccc1Br
InChIInChI=1S/C20H20BrFN4O2S/c1-13-11-15(7-8-17(13)21)29(27,28)25-14-6-9-18(22)16(12-14)20-24-23-19-5-3-2-4-10-26(19)20/h6-9,11-12,25H,2-5,10H2,1H3
InChIKeyROQQFMTYQIPJNX-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.68
Rot. Bonds4

About 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide

4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide (PubChem CID 24651088) has the molecular formula C20H20BrFN4O2S and a molecular weight of 479.38 g/mol. Its IUPAC name is 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide
PubChem CID24651088
Molecular FormulaC20H20BrFN4O2S
Molecular Weight479.38 g/mol
Exact Mass478.05
IUPAC Name4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)ccc1Br
InChIInChI=1S/C20H20BrFN4O2S/c1-13-11-15(7-8-17(13)21)29(27,28)25-14-6-9-18(22)16(12-14)20-24-23-19-5-3-2-4-10-26(19)20/h6-9,11-12,25H,2-5,10H2,1H3
InChIKeyROQQFMTYQIPJNX-UHFFFAOYSA-N
XLogP4.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide (CID 24651088) is 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide?
The InChIKey is ROQQFMTYQIPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2S/c1-13-11-15(7-8-17(13)21)29(27,28)25-14-6-9-18(22)16(12-14)20-24-23-19-5-3-2-4-10-26(19)20/h6-9,11-12,25H,2-5,10H2,1H3.
What are the key properties of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide?
4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide has a molecular weight of 479.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 24651088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).