5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

C28H43N3O4S — CID 70913411

IUPAC5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(OCCN3CCOCC3)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C28H43N3O4S/c1-21-27(36(29,32)33)19-26(31(21)20-22-8-6-5-7-9-22)23-16-24(28(2,3)4)18-25(17-23)35-15-12-30-10-13-34-14-11-30/h16-19,22H,5-15,20H2,1-4H3,(H2,29,32,33)
InChIKeyOPBWNJKAWBZYAH-UHFFFAOYSA-N
MW517.74 g/mol
LogP4.70
Rot. Bonds8

About 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 70913411) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID70913411
Molecular FormulaC28H43N3O4S
Molecular Weight517.74 g/mol
Exact Mass517.30
IUPAC Name5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(OCCN3CCOCC3)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C28H43N3O4S/c1-21-27(36(29,32)33)19-26(31(21)20-22-8-6-5-7-9-22)23-16-24(28(2,3)4)18-25(17-23)35-15-12-30-10-13-34-14-11-30/h16-19,22H,5-15,20H2,1-4H3,(H2,29,32,33)
InChIKeyOPBWNJKAWBZYAH-UHFFFAOYSA-N
XLogP4.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
CID 70913497
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
CID 70913716
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
5-(8-tert-butyl-4-methoxy-4-methyl-2,3-dihydrochromen-6-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562640
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
CID 70913853
5-bromo-3-chloro-2-(2-morpholin-4-ylethoxy)benzenesulfonamide
CID 82913513
5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide
CID 70913837

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (CID 70913411) is 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cc(OCCN3CCOCC3)cc(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is OPBWNJKAWBZYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-21-27(36(29,32)33)19-26(31(21)20-22-8-6-5-7-9-22)23-16-24(28(2,3)4)18-25(17-23)35-15-12-30-10-13-34-14-11-30/h16-19,22H,5-15,20H2,1-4H3,(H2,29,32,33).
What are the key properties of 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 517.74 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).