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

C23H31F3N2O2S — CID 70913383

IUPAC5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C23H31F3N2O2S/c1-15-21(31(27,29)30)13-20(28(15)14-16-8-6-5-7-9-16)17-10-18(22(2,3)4)12-19(11-17)23(24,25)26/h10-13,16H,5-9,14H2,1-4H3,(H2,27,29,30)
InChIKeyLMSAHEPQOUDRPO-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.01
Rot. Bonds4

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

5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 70913383) has the molecular formula C23H31F3N2O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID70913383
Molecular FormulaC23H31F3N2O2S
Molecular Weight456.57 g/mol
Exact Mass456.21
IUPAC Name5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C23H31F3N2O2S/c1-15-21(31(27,29)30)13-20(28(15)14-16-8-6-5-7-9-16)17-10-18(22(2,3)4)12-19(11-17)23(24,25)26/h10-13,16H,5-9,14H2,1-4H3,(H2,27,29,30)
InChIKeyLMSAHEPQOUDRPO-UHFFFAOYSA-N
XLogP6.01
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.01
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-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (CID 70913383) is 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)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-methylpyrrole-3-sulfonamide?
The InChIKey is LMSAHEPQOUDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O2S/c1-15-21(31(27,29)30)13-20(28(15)14-16-8-6-5-7-9-16)17-10-18(22(2,3)4)12-19(11-17)23(24,25)26/h10-13,16H,5-9,14H2,1-4H3,(H2,27,29,30).
What are the key properties of 5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 6.01, 4 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-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).