2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C12H14ClN3O4S — CID 4129284

IUPAC2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C12H14ClN3O4S/c13-10-6-5-9(16(17)18)8-11(10)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15)
InChIKeyJOZJTLOULKCKND-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.50
Rot. Bonds3

About 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 4129284) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID4129284
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C12H14ClN3O4S/c13-10-6-5-9(16(17)18)8-11(10)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15)
InChIKeyJOZJTLOULKCKND-UHFFFAOYSA-N
XLogP2.50
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
CID 4990147
2-chloro-N-(2-chloro-3-pyridinyl)-5-nitrobenzenesulfonamide
CID 60639935
2-chloro-5-nitro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114912145
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
N-(5-bromo-2-pyridinyl)-2-chloro-5-nitrobenzenesulfonamide
CID 43389509
2-chloro-N-(6-fluoro-2-pyridinyl)-5-nitrobenzenesulfonamide
CID 104821583
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2-chloro-N-(4-cyano-1H-pyrazol-5-yl)-5-nitrobenzenesulfonamide
CID 79497162
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 4129284) is 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is JOZJTLOULKCKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c13-10-6-5-9(16(17)18)8-11(10)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15).
What are the key properties of 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 331.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 4129284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).