5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide

C27H39F3N2O2S — CID 70913424

IUPAC5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C27H39F3N2O2S/c1-17-24(35(31,33)34)15-23(32(17)16-18-9-8-10-20(11-18)27(28,29)30)19-12-21(25(2,3)4)14-22(13-19)26(5,6)7/h12-15,18,20H,8-11,16H2,1-7H3,(H2,31,33,34)
InChIKeyYZZCNMYZCIBNMO-UHFFFAOYSA-N
MW512.68 g/mol
LogP7.07
Rot. Bonds4

About 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide

5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide (PubChem CID 70913424) has the molecular formula C27H39F3N2O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide
PubChem CID70913424
Molecular FormulaC27H39F3N2O2S
Molecular Weight512.68 g/mol
Exact Mass512.27
IUPAC Name5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C27H39F3N2O2S/c1-17-24(35(31,33)34)15-23(32(17)16-18-9-8-10-20(11-18)27(28,29)30)19-12-21(25(2,3)4)14-22(13-19)26(5,6)7/h12-15,18,20H,8-11,16H2,1-7H3,(H2,31,33,34)
InChIKeyYZZCNMYZCIBNMO-UHFFFAOYSA-N
XLogP7.07
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide?
The IUPAC name of 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide (CID 70913424) is 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide?
The InChIKey is YZZCNMYZCIBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N2O2S/c1-17-24(35(31,33)34)15-23(32(17)16-18-9-8-10-20(11-18)27(28,29)30)19-12-21(25(2,3)4)14-22(13-19)26(5,6)7/h12-15,18,20H,8-11,16H2,1-7H3,(H2,31,33,34).
What are the key properties of 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide?
5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide has a molecular weight of 512.68 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butylphenyl)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 70913424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).