N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C13H15N5O2S2 — CID 129360517

IUPACN-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nn(C)cc1[C@H](C)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H15N5O2S2/c1-8-10(7-18(3)14-8)9(2)17-22(19,20)12-6-4-5-11-13(12)16-21-15-11/h4-7,9,17H,1-3H3/t9-/m0/s1
InChIKeyWQAWIWXYHCZMHY-VIFPVBQESA-N
MW337.43 g/mol
LogP1.77
Rot. Bonds4

About N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 129360517) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID129360517
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC NameN-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nn(C)cc1[C@H](C)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H15N5O2S2/c1-8-10(7-18(3)14-8)9(2)17-22(19,20)12-6-4-5-11-13(12)16-21-15-11/h4-7,9,17H,1-3H3/t9-/m0/s1
InChIKeyWQAWIWXYHCZMHY-VIFPVBQESA-N
XLogP1.77
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 129360517) is N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1nn(C)cc1[C@H](C)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WQAWIWXYHCZMHY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-8-10(7-18(3)14-8)9(2)17-22(19,20)12-6-4-5-11-13(12)16-21-15-11/h4-7,9,17H,1-3H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 337.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 129360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).