3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid

C50H70N8O11S4 — CID 167545530

IUPAC3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(N)c1.CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1.CS(=O)(=O)Cc1ccc(C(=O)O)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C25H34N4O5S2.C15H20N2O4S.C10H16N2O2S/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)27-23(30)21-9-8-19(17-35(4,31)32)26-22(21)29-14-12-25(10-11-25)13-15-29;1-22(20,21)10-11-2-3-12(14(18)19)13(16-11)17-8-6-15(4-5-15)7-9-17;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h5-9,16,28H,10-15,17H2,1-4H3,(H,27,30);2-3H,4-10H2,1H3,(H,18,19);4-7,12H,11H2,1-3H3
InChIKeyBSXOICYLMNKXJG-UHFFFAOYSA-N
MW1087.42 g/mol
LogP6.39
Rot. Bonds13

About 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid

3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid (PubChem CID 167545530) has the molecular formula C50H70N8O11S4 and a molecular weight of 1087.42 g/mol. Its IUPAC name is 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid
PubChem CID167545530
Molecular FormulaC50H70N8O11S4
Molecular Weight1087.42 g/mol
Exact Mass1086.40
IUPAC Name3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(N)c1.CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1.CS(=O)(=O)Cc1ccc(C(=O)O)c(N2CCC3(CC2)CC3)n1
InChIInChI=1S/C25H34N4O5S2.C15H20N2O4S.C10H16N2O2S/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)27-23(30)21-9-8-19(17-35(4,31)32)26-22(21)29-14-12-25(10-11-25)13-15-29;1-22(20,21)10-11-2-3-12(14(18)19)13(16-11)17-8-6-15(4-5-15)7-9-17;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h5-9,16,28H,10-15,17H2,1-4H3,(H,27,30);2-3H,4-10H2,1H3,(H,18,19);4-7,12H,11H2,1-3H3
InChIKeyBSXOICYLMNKXJG-UHFFFAOYSA-N
XLogP6.39
TPSA285.30 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.42
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxylic acid
CID 167551903
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-(2-fluoro-1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-(1-fluoro-2-hydroxyethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(2-fluoro-1,3-dimethoxy-1,3-dioxopropan-2-yl)pyridine-3-carboxylic acid;dimethyl 2-[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-(tert-butylsulfamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-2-fluoropropanedioate;6-(2,2-dimethylpropylsulfonyl)pyridin-2-amine
CID 164071584
3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)pyridine-3-carboxylic acid
CID 167555880
3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid
CID 167608280

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid (CID 167545530) is 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid is CC(C)(C)NS(=O)(=O)c1cccc(N)c1.CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1.CS(=O)(=O)Cc1ccc(C(=O)O)c(N2CCC3(CC2)CC3)n1.
What is the InChIKey of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid?
The InChIKey is BSXOICYLMNKXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S2.C15H20N2O4S.C10H16N2O2S/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)27-23(30)21-9-8-19(17-35(4,31)32)26-22(21)29-14-12-25(10-11-25)13-15-29;1-22(20,21)10-11-2-3-12(14(18)19)13(16-11)17-8-6-15(4-5-15)7-9-17;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h5-9,16,28H,10-15,17H2,1-4H3,(H,27,30);2-3H,4-10H2,1H3,(H,18,19);4-7,12H,11H2,1-3H3.
What are the key properties of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid?
3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid has a molecular weight of 1087.42 g/mol, XLogP of 6.39, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-(methylsulfonylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167545530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).