5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

C26H39N3O5S2 — CID 70914900

IUPAC5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C26H39N3O5S2/c1-19-25(35(27,30)31)17-23(29(19)18-20-8-6-5-7-9-20)21-10-11-24(22(16-21)26(2,3)4)36(32,33)28-12-14-34-15-13-28/h10-11,16-17,20H,5-9,12-15,18H2,1-4H3,(H2,27,30,31)
InChIKeyHIIQODLGBRILCX-UHFFFAOYSA-N
MW537.75 g/mol
LogP4.01
Rot. Bonds6

About 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 70914900) has the molecular formula C26H39N3O5S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID70914900
Molecular FormulaC26H39N3O5S2
Molecular Weight537.75 g/mol
Exact Mass537.23
IUPAC Name5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C26H39N3O5S2/c1-19-25(35(27,30)31)17-23(29(19)18-20-8-6-5-7-9-20)21-10-11-24(22(16-21)26(2,3)4)36(32,33)28-12-14-34-15-13-28/h10-11,16-17,20H,5-9,12-15,18H2,1-4H3,(H2,27,30,31)
InChIKeyHIIQODLGBRILCX-UHFFFAOYSA-N
XLogP4.01
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913411
5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide
CID 70913837
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763
5-[3-tert-butyl-4-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;5-[4-(tert-butylsulfamoyl)-3-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 158836226
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
5-(8-tert-butyl-4-methoxy-4-methyl-2,3-dihydrochromen-6-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562640
5-[2-tert-butyl-6-(2-methylpropoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide;4-[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]sulfonylmorpholine
CID 159677322
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide
CID 70913452
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
CID 70913497

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (CID 70914900) is 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is HIIQODLGBRILCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S2/c1-19-25(35(27,30)31)17-23(29(19)18-20-8-6-5-7-9-20)21-10-11-24(22(16-21)26(2,3)4)36(32,33)28-12-14-34-15-13-28/h10-11,16-17,20H,5-9,12-15,18H2,1-4H3,(H2,27,30,31).
What are the key properties of 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 537.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70914900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).