1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide

C20H31N3O4S2 — CID 86940789

IUPAC1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C20H31N3O4S2/c1-14-18(15(2)23(21-14)19(3,4)5)29(26,27)22-17-11-9-10-16(12-17)13-28(24,25)20(6,7)8/h9-12,22H,13H2,1-8H3
InChIKeyDBQZTUBVMNRNDB-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.77
Rot. Bonds5

About 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86940789) has the molecular formula C20H31N3O4S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86940789
Molecular FormulaC20H31N3O4S2
Molecular Weight441.62 g/mol
Exact Mass441.18
IUPAC Name1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C20H31N3O4S2/c1-14-18(15(2)23(21-14)19(3,4)5)29(26,27)22-17-11-9-10-16(12-17)13-28(24,25)20(6,7)8/h9-12,22H,13H2,1-8H3
InChIKeyDBQZTUBVMNRNDB-UHFFFAOYSA-N
XLogP3.77
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 86940789) is 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is DBQZTUBVMNRNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S2/c1-14-18(15(2)23(21-14)19(3,4)5)29(26,27)22-17-11-9-10-16(12-17)13-28(24,25)20(6,7)8/h9-12,22H,13H2,1-8H3.
What are the key properties of 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 441.62 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86940789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).