1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide

C17H21N5O2S2 — CID 42284527

IUPAC1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nnc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2C(C)(C)C)s1
InChIInChI=1S/C17H21N5O2S2/c1-12-18-19-16(25-12)21-26(23,24)14-11-22(20-15(14)17(2,3)4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,19,21)
InChIKeyFLUMTGPBUJGCDC-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.19
Rot. Bonds5

About 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide

1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 42284527) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID42284527
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC Name1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nnc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2C(C)(C)C)s1
InChIInChI=1S/C17H21N5O2S2/c1-12-18-19-16(25-12)21-26(23,24)14-11-22(20-15(14)17(2,3)4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,19,21)
InChIKeyFLUMTGPBUJGCDC-UHFFFAOYSA-N
XLogP3.19
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-tert-butyl-N-propylpyrazole-4-sulfonamide
CID 42284354
1-benzyl-3-tert-butyl-N-(3,4-difluorophenyl)pyrazole-4-sulfonamide
CID 42284485
1-benzyl-3-tert-butyl-N-(2,5-dichlorophenyl)pyrazole-4-sulfonamide
CID 42284483
1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide
CID 42284500
1-benzyl-3-tert-butyl-N-(2-methylquinolin-4-yl)pyrazole-4-sulfonamide
CID 42284512
1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
CID 42285090
1-benzyl-N,N-dibutyl-3-tert-butylpyrazole-4-sulfonamide
CID 42284277
1-benzyl-N-(3,5-dimethylphenyl)-3-methylpyrazole-4-sulfonamide
CID 42283073
2-[(cyclopropylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106082837
3-(aminomethyl)-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106082813
1-benzyl-N-tert-butyl-3-phenylpyrazole-4-sulfonamide
CID 42348254
1-benzyl-3-methyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
CID 42283111

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide (CID 42284527) is 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide is Cc1nnc(NS(=O)(=O)c2cn(Cc3ccccc3)nc2C(C)(C)C)s1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is FLUMTGPBUJGCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-12-18-19-16(25-12)21-26(23,24)14-11-22(20-15(14)17(2,3)4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,19,21).
What are the key properties of 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide?
1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 391.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 42284527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).