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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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).