1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide

C17H21N5O2S3 — CID 86934826

IUPAC1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Sc2nncs2)cc1
InChIInChI=1S/C17H21N5O2S3/c1-11-15(12(2)22(20-11)17(3,4)5)27(23,24)21-13-6-8-14(9-7-13)26-16-19-18-10-25-16/h6-10,21H,1-5H3
InChIKeyXVIAIOLXUXGZFC-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.06
Rot. Bonds5

About 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide

1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide (PubChem CID 86934826) has the molecular formula C17H21N5O2S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide
PubChem CID86934826
Molecular FormulaC17H21N5O2S3
Molecular Weight423.59 g/mol
Exact Mass423.09
IUPAC Name1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Sc2nncs2)cc1
InChIInChI=1S/C17H21N5O2S3/c1-11-15(12(2)22(20-11)17(3,4)5)27(23,24)21-13-6-8-14(9-7-13)26-16-19-18-10-25-16/h6-10,21H,1-5H3
InChIKeyXVIAIOLXUXGZFC-UHFFFAOYSA-N
XLogP4.06
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934858
1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 86934846
1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
CID 86934861
1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86940789
N-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 86934831
1-tert-butyl-N-(1,3-ditert-butylpyrazol-5-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934852
1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934783
(2S)-2-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]propanamide
CID 94210728
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62061884
1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
CID 86934823
1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86937894
cis-(1R,2S)-2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 94210735

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide (CID 86934826) is 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Sc2nncs2)cc1.
What is the InChIKey of 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is XVIAIOLXUXGZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S3/c1-11-15(12(2)22(20-11)17(3,4)5)27(23,24)21-13-6-8-14(9-7-13)26-16-19-18-10-25-16/h6-10,21H,1-5H3.
What are the key properties of 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide?
1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 423.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 86934826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).