N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide

C11H15ClN4O2S2 — CID 106066893

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H15ClN4O2S2/c1-13-6-2-3-7-20(17,18)16-10-8(12)4-5-9-11(10)15-19-14-9/h4-5,13,16H,2-3,6-7H2,1H3
InChIKeyDBFVGJPQLBTFDW-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.09
Rot. Bonds7

About N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 106066893) has the molecular formula C11H15ClN4O2S2 and a molecular weight of 334.85 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide
PubChem CID106066893
Molecular FormulaC11H15ClN4O2S2
Molecular Weight334.85 g/mol
Exact Mass334.03
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H15ClN4O2S2/c1-13-6-2-3-7-20(17,18)16-10-8(12)4-5-9-11(10)15-19-14-9/h4-5,13,16H,2-3,6-7H2,1H3
InChIKeyDBFVGJPQLBTFDW-UHFFFAOYSA-N
XLogP2.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide (CID 106066893) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is DBFVGJPQLBTFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2S2/c1-13-6-2-3-7-20(17,18)16-10-8(12)4-5-9-11(10)15-19-14-9/h4-5,13,16H,2-3,6-7H2,1H3.
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 334.85 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106066893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).