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

C21H21IN4O3S — CID 11444027

IUPACN-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide
SMILESO=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCCC1
InChIInChI=1S/C21H21IN4O3S/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
InChIKeyHYWRMHLJNQGEPM-UHFFFAOYSA-N
MW536.40 g/mol
LogP4.05
Rot. Bonds4

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

N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide (PubChem CID 11444027) has the molecular formula C21H21IN4O3S and a molecular weight of 536.40 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide
PubChem CID11444027
Molecular FormulaC21H21IN4O3S
Molecular Weight536.40 g/mol
Exact Mass536.04
IUPAC NameN-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide
SMILESO=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCCC1
InChIInChI=1S/C21H21IN4O3S/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
InChIKeyHYWRMHLJNQGEPM-UHFFFAOYSA-N
XLogP4.05
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide
CID 11752167
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
N-[2-(piperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11454197
N-[1-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67199570
N-[2-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 69435405
4-chloro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 141141160
ethane;2-(quinoxalin-5-ylsulfonylamino)benzoic acid
CID 90727760
5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide
CID 174492355
3-methyl-N-[2-(piperidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 31776356
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 58906255
methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
CID 67200346

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide (CID 11444027) is N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide is O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCCC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide?
The InChIKey is HYWRMHLJNQGEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN4O3S/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-iodophenyl]quinoxaline-5-sulfonamide?
N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide has a molecular weight of 536.40 g/mol, XLogP of 4.05, 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-iodophenyl]quinoxaline-5-sulfonamide is sourced from PubChem (CID 11444027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).