N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide

C21H21BrN4O3S — CID 11752167

IUPACN-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCCC1
InChIInChI=1S/C21H21BrN4O3S/c22-15-8-9-16(21(27)26-12-3-1-2-4-13-26)18(14-15)25-30(28,29)19-7-5-6-17-20(19)24-11-10-23-17/h5-11,14,25H,1-4,12-13H2
InChIKeyNWKJLHQKPBHTFJ-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.21
Rot. Bonds4

About N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide

N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide (PubChem CID 11752167) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide
PubChem CID11752167
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC NameN-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCCC1
InChIInChI=1S/C21H21BrN4O3S/c22-15-8-9-16(21(27)26-12-3-1-2-4-13-26)18(14-15)25-30(28,29)19-7-5-6-17-20(19)24-11-10-23-17/h5-11,14,25H,1-4,12-13H2
InChIKeyNWKJLHQKPBHTFJ-UHFFFAOYSA-N
XLogP4.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide (CID 11752167) is N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide is O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCCC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide?
The InChIKey is NWKJLHQKPBHTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c22-15-8-9-16(21(27)26-12-3-1-2-4-13-26)18(14-15)25-30(28,29)19-7-5-6-17-20(19)24-11-10-23-17/h5-11,14,25H,1-4,12-13H2.
What are the key properties of N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide?
N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide has a molecular weight of 489.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide is sourced from PubChem (CID 11752167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).