5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide

C29H42F3N3O3S — CID 70913497

IUPAC5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCCN2CCOCC2)cc(-c2cc(C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C29H42F3N3O3S/c1-21-27(39(36,37)33-10-11-34-12-14-38-15-13-34)19-26(35(21)20-22-8-6-5-7-9-22)23-16-24(28(2,3)4)18-25(17-23)29(30,31)32/h16-19,22,33H,5-15,20H2,1-4H3
InChIKeyUQVSMNMRFIDFKQ-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.97
Rot. Bonds8

About 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide

5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide (PubChem CID 70913497) has the molecular formula C29H42F3N3O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
PubChem CID70913497
Molecular FormulaC29H42F3N3O3S
Molecular Weight569.73 g/mol
Exact Mass569.29
IUPAC Name5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCCN2CCOCC2)cc(-c2cc(C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C29H42F3N3O3S/c1-21-27(39(36,37)33-10-11-34-12-14-38-15-13-34)19-26(35(21)20-22-8-6-5-7-9-22)23-16-24(28(2,3)4)18-25(17-23)29(30,31)32/h16-19,22,33H,5-15,20H2,1-4H3
InChIKeyUQVSMNMRFIDFKQ-UHFFFAOYSA-N
XLogP5.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Cyclohexylmethyl)-5-(3,5-di-tert-butylphenyl)-2-methyl-1H-pyrrole-3-sulfonamide
CID 66554786
5-[3,5-Bis(1,1-dimethylethyl)phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)-2-methyl-1H-pyrrole-3-sulfonamide
CID 66562538
N-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 89943964
5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-sulfonamide
CID 89944271
5-tert-butyl-2-methyl-1-(3-piperazin-1-ylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-sulfonamide
CID 89944295
5-tert-butyl-2-methyl-1-[3-(methylamino)propyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-sulfonamide
CID 89944513
5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
CID 89944895
N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine
CID 4792428
5-[3-Tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913383
1-(Cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
CID 70913393
5-[3-Tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913394
5-(3,5-Ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide
CID 70913424

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide (CID 70913497) is 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide is Cc1c(S(=O)(=O)NCCN2CCOCC2)cc(-c2cc(C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide?
The InChIKey is UQVSMNMRFIDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N3O3S/c1-21-27(39(36,37)33-10-11-34-12-14-38-15-13-34)19-26(35(21)20-22-8-6-5-7-9-22)23-16-24(28(2,3)4)18-25(17-23)29(30,31)32/h16-19,22,33H,5-15,20H2,1-4H3.
What are the key properties of 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide?
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide has a molecular weight of 569.73 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 70913497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).