2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide

C28H35N5O3S — CID 155780917

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)c(N3CCC4(CC3)CC4)c2)cn1
InChIInChI=1S/C28H35N5O3S/c1-27(2,3)31-37(35,36)23-7-5-6-22(17-23)30-26(34)24-9-8-20(21-18-29-32(4)19-21)16-25(24)33-14-12-28(10-11-28)13-15-33/h5-9,16-19,31H,10-15H2,1-4H3,(H,30,34)
InChIKeyMTZUTTXCIXTGPP-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.80
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 155780917) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID155780917
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)c(N3CCC4(CC3)CC4)c2)cn1
InChIInChI=1S/C28H35N5O3S/c1-27(2,3)31-37(35,36)23-7-5-6-22(17-23)30-26(34)24-9-8-20(21-18-29-32(4)19-21)16-25(24)33-14-12-28(10-11-28)13-15-33/h5-9,16-19,31H,10-15H2,1-4H3,(H,30,34)
InChIKeyMTZUTTXCIXTGPP-UHFFFAOYSA-N
XLogP4.80
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2812918
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-propan-2-ylpyrazole-4-carboxamide
CID 90656827
1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 90656828
1-(cyclopropylmethyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 90656830
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 16386803
1-benzyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-5-propylpyrazole-4-carboxamide
CID 118725463
3-(4-methylphenyl)-N-[3-(4-morpholinylsulfonyl)phenyl]-1-phenyl-4-pyrazolecarboxamide
CID 4095030
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155780785
2-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzamide
CID 44607510
3-(benzenesulfonamido)-N-(1-methylpyrazol-4-yl)benzamide
CID 94146587
US10138229, Example 11
CID 73052587
3-[2-(4-benzoylpiperazin-1-yl)-4-(pyrazol-1-ylmethyl)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide
CID 57563588

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide (CID 155780917) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)c(N3CCC4(CC3)CC4)c2)cn1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is MTZUTTXCIXTGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-27(2,3)31-37(35,36)23-7-5-6-22(17-23)30-26(34)24-9-8-20(21-18-29-32(4)19-21)16-25(24)33-14-12-28(10-11-28)13-15-33/h5-9,16-19,31H,10-15H2,1-4H3,(H,30,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 521.69 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 155780917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).