N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

C25H28FNO5S — CID 166595909

IUPACN-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C25H28FNO5S/c1-14(2)31-20-9-8-17(25(3,4)5)12-23(20)33(29,30)27-24(28)22-13-18-19(26)10-16(15-6-7-15)11-21(18)32-22/h8-15H,6-7H2,1-5H3,(H,27,28)
InChIKeyQPGWIVDQNFOTLN-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.65
Rot. Bonds6

About N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595909) has the molecular formula C25H28FNO5S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595909
Molecular FormulaC25H28FNO5S
Molecular Weight473.57 g/mol
Exact Mass473.17
IUPAC NameN-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C25H28FNO5S/c1-14(2)31-20-9-8-17(25(3,4)5)12-23(20)33(29,30)27-24(28)22-13-18-19(26)10-16(15-6-7-15)11-21(18)32-22/h8-15H,6-7H2,1-5H3,(H,27,28)
InChIKeyQPGWIVDQNFOTLN-UHFFFAOYSA-N
XLogP5.65
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595909) is N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)Oc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1.
What is the InChIKey of N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is QPGWIVDQNFOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO5S/c1-14(2)31-20-9-8-17(25(3,4)5)12-23(20)33(29,30)27-24(28)22-13-18-19(26)10-16(15-6-7-15)11-21(18)32-22/h8-15H,6-7H2,1-5H3,(H,27,28).
What are the key properties of N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-propan-2-yloxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).