N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide

C22H24N4O3S — CID 91160602

IUPACN-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2ncc3c2CN(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C22H24N4O3S/c1-22(2,3)18-11-9-16(10-12-18)21(27)24-26-20-15-25(14-17(20)13-23-26)30(28,29)19-7-5-4-6-8-19/h4-13H,14-15H2,1-3H3,(H,24,27)
InChIKeyISVXAOHKQFFAPW-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.27
Rot. Bonds4

About N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide

N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide (PubChem CID 91160602) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide
PubChem CID91160602
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2ncc3c2CN(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C22H24N4O3S/c1-22(2,3)18-11-9-16(10-12-18)21(27)24-26-20-15-25(14-17(20)13-23-26)30(28,29)19-7-5-4-6-8-19/h4-13H,14-15H2,1-3H3,(H,24,27)
InChIKeyISVXAOHKQFFAPW-UHFFFAOYSA-N
XLogP3.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)benzamide
CID 91210276
N-(5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)-4-phenylbenzamide
CID 91364377
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
CID 91106615
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 26313374
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
N-[[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]benzamide
CID 92901350
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 42916226

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide (CID 91160602) is N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nn2ncc3c2CN(S(=O)(=O)c2ccccc2)C3)cc1.
What is the InChIKey of N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide?
The InChIKey is ISVXAOHKQFFAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(2,3)18-11-9-16(10-12-18)21(27)24-26-20-15-25(14-17(20)13-23-26)30(28,29)19-7-5-4-6-8-19/h4-13H,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide?
N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide has a molecular weight of 424.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 91160602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).