(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione

C33H38N8O5S — CID 155916843

IUPAC(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1
InChIInChI=1S/C33H38N8O5S/c1-24-10-11-27(41-19-6-13-38-41)23-30(24)47(45,46)40-18-5-9-31(42)36-16-15-34-26-12-14-35-28(22-26)33(44)39-29(32(43)37-17-20-40)21-25-7-3-2-4-8-25/h2-4,6-8,10-14,19,22-23,29,34H,5,9,15-18,20-21H2,1H3,(H,36,42)(H,37,43)(H,39,44)/t29-/m0/s1
InChIKeyOXZITFXJALNJIE-LJAQVGFWSA-N
MW658.79 g/mol
LogP2.05
Rot. Bonds5

About (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione

(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione (PubChem CID 155916843) has the molecular formula C33H38N8O5S and a molecular weight of 658.79 g/mol. Its IUPAC name is (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione.

Molecular Properties

Compound Name(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
PubChem CID155916843
Molecular FormulaC33H38N8O5S
Molecular Weight658.79 g/mol
Exact Mass658.27
IUPAC Name(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1
InChIInChI=1S/C33H38N8O5S/c1-24-10-11-27(41-19-6-13-38-41)23-30(24)47(45,46)40-18-5-9-31(42)36-16-15-34-26-12-14-35-28(22-26)33(44)39-29(32(43)37-17-20-40)21-25-7-3-2-4-8-25/h2-4,6-8,10-14,19,22-23,29,34H,5,9,15-18,20-21H2,1H3,(H,36,42)(H,37,43)(H,39,44)/t29-/m0/s1
InChIKeyOXZITFXJALNJIE-LJAQVGFWSA-N
XLogP2.05
TPSA167.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.79
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione with MolForge

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Related Compounds

(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
CID 154815865
(4S,9aR)-4-cyclopropyl-8-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155493257
(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585660
[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812306
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-pyrazol-1-ylbenzamide
CID 25443780
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
5-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169417864
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methyl-5-pyrazol-1-ylbenzenesulfonamide
CID 131924296
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-4-pyrrolidin-1-ylsulfonylpyrazole
CID 71875967
1-(2,5-dimethylphenyl)sulfonyl-4-pyrazol-1-ylpiperidine
CID 110871203
N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-pyrazol-1-ylbenzenesulfonamide
CID 131948129
(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340309

Frequently Asked Questions

What is the IUPAC name of (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
The IUPAC name of (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione (CID 155916843) is (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione.
What is the SMILES notation for (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
The canonical SMILES for (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1.
What is the InChIKey of (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
The InChIKey is OXZITFXJALNJIE-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N8O5S/c1-24-10-11-27(41-19-6-13-38-41)23-30(24)47(45,46)40-18-5-9-31(42)36-16-15-34-26-12-14-35-28(22-26)33(44)39-29(32(43)37-17-20-40)21-25-7-3-2-4-8-25/h2-4,6-8,10-14,19,22-23,29,34H,5,9,15-18,20-21H2,1H3,(H,36,42)(H,37,43)(H,39,44)/t29-/m0/s1.
What are the key properties of (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione has a molecular weight of 658.79 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione is sourced from PubChem (CID 155916843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).