2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C32H36N4O4S — CID 2106963

IUPAC2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
InChIInChI=1S/C32H36N4O4S/c1-21-18-22(2)31(23(3)19-21)41(39,40)35(20-29(37)33-28-17-11-13-25-12-9-10-16-27(25)28)30-24(4)34(5)36(32(30)38)26-14-7-6-8-15-26/h6-10,12,14-16,18-19,28H,11,13,17,20H2,1-5H3,(H,33,37)/t28-/m1/s1
InChIKeyKVVISFVXGLMVKQ-MUUNZHRXSA-N
MW572.73 g/mol
LogP4.80
Rot. Bonds7

About 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 2106963) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID2106963
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
InChIInChI=1S/C32H36N4O4S/c1-21-18-22(2)31(23(3)19-21)41(39,40)35(20-29(37)33-28-17-11-13-25-12-9-10-16-27(25)28)30-24(4)34(5)36(32(30)38)26-14-7-6-8-15-26/h6-10,12,14-16,18-19,28H,11,13,17,20H2,1-5H3,(H,33,37)/t28-/m1/s1
InChIKeyKVVISFVXGLMVKQ-MUUNZHRXSA-N
XLogP4.80
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92679322
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30212045
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28631472
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 26565871
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43894980
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92676137
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30211446
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30386513
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92675186
2-[benzyl-(3,4-dimethylphenyl)sulfonylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2546590
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43894689
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30229779

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 2106963) is 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1.
What is the InChIKey of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is KVVISFVXGLMVKQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-21-18-22(2)31(23(3)19-21)41(39,40)35(20-29(37)33-28-17-11-13-25-12-9-10-16-27(25)28)30-24(4)34(5)36(32(30)38)26-14-7-6-8-15-26/h6-10,12,14-16,18-19,28H,11,13,17,20H2,1-5H3,(H,33,37)/t28-/m1/s1.
What are the key properties of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 572.73 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 2106963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).