N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide

C10H12ClN3O2S2 — CID 65033045

IUPACN-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(Cl)CCNS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C10H12ClN3O2S2/c1-7(11)5-6-12-18(15,16)9-4-2-3-8-10(9)14-17-13-8/h2-4,7,12H,5-6H2,1H3
InChIKeyLRVZDTUORVIPOU-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.99
Rot. Bonds5

About N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 65033045) has the molecular formula C10H12ClN3O2S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID65033045
Molecular FormulaC10H12ClN3O2S2
Molecular Weight305.81 g/mol
Exact Mass305.01
IUPAC NameN-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(Cl)CCNS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C10H12ClN3O2S2/c1-7(11)5-6-12-18(15,16)9-4-2-3-8-10(9)14-17-13-8/h2-4,7,12H,5-6H2,1H3
InChIKeyLRVZDTUORVIPOU-UHFFFAOYSA-N
XLogP1.99
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 100697740
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(3-chlorobutyl)quinoline-5-sulfonamide
CID 113451724
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 42534829
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
N-(3-chlorobutyl)naphthalene-1-sulfonamide
CID 114795632
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953208
N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2823180
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22207634

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 65033045) is N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide is CC(Cl)CCNS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is LRVZDTUORVIPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S2/c1-7(11)5-6-12-18(15,16)9-4-2-3-8-10(9)14-17-13-8/h2-4,7,12H,5-6H2,1H3.
What are the key properties of N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 305.81 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 65033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).