N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C11H14N4O2S2 — CID 62542530

IUPACN-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCCN1)c1cccc2nsnc12
InChIInChI=1S/C11H14N4O2S2/c16-19(17,13-7-8-3-2-6-12-8)10-5-1-4-9-11(10)15-18-14-9/h1,4-5,8,12-13H,2-3,6-7H2
InChIKeyKHVNYWMIXXLFEM-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.72
Rot. Bonds4

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

N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 62542530) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID62542530
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC NameN-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCCN1)c1cccc2nsnc12
InChIInChI=1S/C11H14N4O2S2/c16-19(17,13-7-8-3-2-6-12-8)10-5-1-4-9-11(10)15-18-14-9/h1,4-5,8,12-13H,2-3,6-7H2
InChIKeyKHVNYWMIXXLFEM-UHFFFAOYSA-N
XLogP0.72
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2906606
N-(2-piperidin-3-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63627876
2,3-dichloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974073
2,3-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974119
N-(piperidin-2-ylmethyl)quinoline-5-sulfonamide
CID 115752247
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 34143143
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclohexylacetamide
CID 3240464
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874
N-(pyrrolidin-2-ylmethyl)isoquinoline-5-sulfonamide
CID 11818625
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-cyclohexyl-N-prop-2-enylcyclohexane-1-carboxamide
CID 20862316
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959

Frequently Asked Questions

What is the IUPAC name of N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 62542530) is N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCC1CCCN1)c1cccc2nsnc12.
What is the InChIKey of N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is KHVNYWMIXXLFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c16-19(17,13-7-8-3-2-6-12-8)10-5-1-4-9-11(10)15-18-14-9/h1,4-5,8,12-13H,2-3,6-7H2.
What are the key properties of N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 298.39 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 62542530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).