1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide

C23H29F3N2O2S — CID 70913393

IUPAC1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(F)(F)F)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C23H29F3N2O2S/c1-15-21(31(27,29)30)13-20(28(15)14-16-6-4-3-5-7-16)17-10-18(22(2)8-9-22)12-19(11-17)23(24,25)26/h10-13,16H,3-9,14H2,1-2H3,(H2,27,29,30)
InChIKeyMGPRRNJDVDSGCZ-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.76
Rot. Bonds5

About 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide

1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide (PubChem CID 70913393) has the molecular formula C23H29F3N2O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
PubChem CID70913393
Molecular FormulaC23H29F3N2O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(F)(F)F)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C23H29F3N2O2S/c1-15-21(31(27,29)30)13-20(28(15)14-16-6-4-3-5-7-16)17-10-18(22(2)8-9-22)12-19(11-17)23(24,25)26/h10-13,16H,3-9,14H2,1-2H3,(H2,27,29,30)
InChIKeyMGPRRNJDVDSGCZ-UHFFFAOYSA-N
XLogP5.76
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide?
The IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide (CID 70913393) is 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(F)(F)F)cc(C3(C)CC3)c2)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide?
The InChIKey is MGPRRNJDVDSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2S/c1-15-21(31(27,29)30)13-20(28(15)14-16-6-4-3-5-7-16)17-10-18(22(2)8-9-22)12-19(11-17)23(24,25)26/h10-13,16H,3-9,14H2,1-2H3,(H2,27,29,30).
What are the key properties of 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide?
1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide has a molecular weight of 454.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 70913393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).