N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

C17H25F2N3O2S — CID 19582971

IUPACN-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25F2N3O2S/c1-10-15(11(2)22(21-10)16(18)19)25(23,24)20-9-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14,16,20H,3-9H2,1-2H3
InChIKeyBZFSLQHXLSWXBQ-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.39
Rot. Bonds5

About N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19582971) has the molecular formula C17H25F2N3O2S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID19582971
Molecular FormulaC17H25F2N3O2S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC NameN-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25F2N3O2S/c1-10-15(11(2)22(21-10)16(18)19)25(23,24)20-9-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14,16,20H,3-9H2,1-2H3
InChIKeyBZFSLQHXLSWXBQ-UHFFFAOYSA-N
XLogP3.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 19582971) is N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is BZFSLQHXLSWXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2S/c1-10-15(11(2)22(21-10)16(18)19)25(23,24)20-9-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14,16,20H,3-9H2,1-2H3.
What are the key properties of N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 373.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19582971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).