N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C19H19ClN4O3S2 — CID 11385416

IUPACN-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1
InChIInChI=1S/C19H19ClN4O3S2/c20-13-8-9-14(19(25)24-10-3-1-2-4-11-24)16(12-13)23-29(26,27)17-7-5-6-15-18(17)22-28-21-15/h5-9,12,23H,1-4,10-11H2
InChIKeyMOMLERBGPTUXTL-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.16
Rot. Bonds4

About N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11385416) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11385416
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC NameN-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1
InChIInChI=1S/C19H19ClN4O3S2/c20-13-8-9-14(19(25)24-10-3-1-2-4-11-24)16(12-13)23-29(26,27)17-7-5-6-15-18(17)22-28-21-15/h5-9,12,23H,1-4,10-11H2
InChIKeyMOMLERBGPTUXTL-UHFFFAOYSA-N
XLogP4.16
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11385416) is N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MOMLERBGPTUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c20-13-8-9-14(19(25)24-10-3-1-2-4-11-24)16(12-13)23-29(26,27)17-7-5-6-15-18(17)22-28-21-15/h5-9,12,23H,1-4,10-11H2.
What are the key properties of N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 450.97 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)-5-chlorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11385416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).