N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide

C15H19N3O3S — CID 86860481

IUPACN-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide
SMILESCC(C)(C)n1cc(NC(=O)c2ccccc2S(C)(=O)=O)cn1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)18-10-11(9-16-18)17-14(19)12-7-5-6-8-13(12)22(4,20)21/h5-10H,1-4H3,(H,17,19)
InChIKeyVVIUERYDZOTIJH-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.29
Rot. Bonds3

About N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide

N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide (PubChem CID 86860481) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide
PubChem CID86860481
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide
SMILESCC(C)(C)n1cc(NC(=O)c2ccccc2S(C)(=O)=O)cn1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)18-10-11(9-16-18)17-14(19)12-7-5-6-8-13(12)22(4,20)21/h5-10H,1-4H3,(H,17,19)
InChIKeyVVIUERYDZOTIJH-UHFFFAOYSA-N
XLogP2.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-methylsulfonylbenzamide
CID 8701377
N-(3,5-dichlorophenyl)-2-methylsulfonylbenzamide
CID 7565546
N-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]benzamide
CID 56782351
N-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]benzamide
CID 86861977
N-(3-acetylphenyl)-2-methylsulfonylbenzamide
CID 2522636
2-[4-[[2-(methoxymethyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696342
2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696515
N-hydroxy-2-methylsulfonylbenzamide
CID 20613410
N-(1-tert-butylpyrazol-4-yl)pentanamide
CID 86860471
2-methyl-2-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696985
N-[4-(cyclopropylcarbamoyl)phenyl]-2-methylsulfonylbenzamide
CID 18132726
ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
CID 7267042

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide (CID 86860481) is N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide is CC(C)(C)n1cc(NC(=O)c2ccccc2S(C)(=O)=O)cn1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide?
The InChIKey is VVIUERYDZOTIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2,3)18-10-11(9-16-18)17-14(19)12-7-5-6-8-13(12)22(4,20)21/h5-10H,1-4H3,(H,17,19).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide?
N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide has a molecular weight of 321.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide is sourced from PubChem (CID 86860481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).