5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

C24H34F2N2O2S — CID 70913394

IUPAC5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C24H34F2N2O2S/c1-16-22(31(27,29)30)14-21(28(16)15-17-9-7-6-8-10-17)18-11-19(23(2,3)4)13-20(12-18)24(5,25)26/h11-14,17H,6-10,15H2,1-5H3,(H2,27,29,30)
InChIKeyDQYPCRXRKFJSIH-UHFFFAOYSA-N
MW452.61 g/mol
LogP6.10
Rot. Bonds5

About 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 70913394) has the molecular formula C24H34F2N2O2S and a molecular weight of 452.61 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID70913394
Molecular FormulaC24H34F2N2O2S
Molecular Weight452.61 g/mol
Exact Mass452.23
IUPAC Name5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C24H34F2N2O2S/c1-16-22(31(27,29)30)14-21(28(16)15-17-9-7-6-8-10-17)18-11-19(23(2,3)4)13-20(12-18)24(5,25)26/h11-14,17H,6-10,15H2,1-5H3,(H2,27,29,30)
InChIKeyDQYPCRXRKFJSIH-UHFFFAOYSA-N
XLogP6.10
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (CID 70913394) is 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is DQYPCRXRKFJSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O2S/c1-16-22(31(27,29)30)14-21(28(16)15-17-9-7-6-8-10-17)18-11-19(23(2,3)4)13-20(12-18)24(5,25)26/h11-14,17H,6-10,15H2,1-5H3,(H2,27,29,30).
What are the key properties of 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 452.61 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).