N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C15H14N4O2S2 — CID 122246938

IUPACN-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCc1cncc(C2CC2)c1)c1cccc2nsnc12
InChIInChI=1S/C15H14N4O2S2/c20-23(21,14-3-1-2-13-15(14)19-22-18-13)17-8-10-6-12(9-16-7-10)11-4-5-11/h1-3,6-7,9,11,17H,4-5,8H2
InChIKeyXMTVPWBEPKVMLU-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.44
Rot. Bonds5

About N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122246938) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122246938
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC NameN-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCc1cncc(C2CC2)c1)c1cccc2nsnc12
InChIInChI=1S/C15H14N4O2S2/c20-23(21,14-3-1-2-13-15(14)19-22-18-13)17-8-10-6-12(9-16-7-10)11-4-5-11/h1-3,6-7,9,11,17H,4-5,8H2
InChIKeyXMTVPWBEPKVMLU-UHFFFAOYSA-N
XLogP2.44
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71890485
N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206227
N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 62542530
N-[[4-(difluoromethoxy)phenyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 43025858
N-(2-piperidin-3-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63627876
N-[(2-bromophenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 61413865
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2906606
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-ethylbenzamide
CID 55905079
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122246938) is N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCc1cncc(C2CC2)c1)c1cccc2nsnc12.
What is the InChIKey of N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XMTVPWBEPKVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c20-23(21,14-3-1-2-13-15(14)19-22-18-13)17-8-10-6-12(9-16-7-10)11-4-5-11/h1-3,6-7,9,11,17H,4-5,8H2.
What are the key properties of N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 346.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122246938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).