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

C19H19BrN4O2S — CID 2386288

IUPAC4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O2S/c20-15-7-11-17(12-8-15)27(25,26)23-16-9-5-14(6-10-16)19-22-21-18-4-2-1-3-13-24(18)19/h5-12,23H,1-4,13H2
InChIKeyWIQHHDDASQBEGW-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.23
Rot. Bonds4

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

4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 2386288) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID2386288
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O2S/c20-15-7-11-17(12-8-15)27(25,26)23-16-9-5-14(6-10-16)19-22-21-18-4-2-1-3-13-24(18)19/h5-12,23H,1-4,13H2
InChIKeyWIQHHDDASQBEGW-UHFFFAOYSA-N
XLogP4.23
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 2386288) is 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is WIQHHDDASQBEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c20-15-7-11-17(12-8-15)27(25,26)23-16-9-5-14(6-10-16)19-22-21-18-4-2-1-3-13-24(18)19/h5-12,23H,1-4,13H2.
What are the key properties of 4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
4-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 447.36 g/mol, XLogP of 4.23, 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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2386288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).