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

C29H28FNO5S — CID 166595816

IUPACN-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C29H28FNO5S/c1-29(2,3)21-11-12-24(35-17-18-7-5-4-6-8-18)27(15-21)37(33,34)31-28(32)26-16-22-23(30)13-20(19-9-10-19)14-25(22)36-26/h4-8,11-16,19H,9-10,17H2,1-3H3,(H,31,32)
InChIKeyYLWKDTSIVXFJIM-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.44
Rot. Bonds7

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

N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595816) has the molecular formula C29H28FNO5S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595816
Molecular FormulaC29H28FNO5S
Molecular Weight521.61 g/mol
Exact Mass521.17
IUPAC NameN-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C29H28FNO5S/c1-29(2,3)21-11-12-24(35-17-18-7-5-4-6-8-18)27(15-21)37(33,34)31-28(32)26-16-22-23(30)13-20(19-9-10-19)14-25(22)36-26/h4-8,11-16,19H,9-10,17H2,1-3H3,(H,31,32)
InChIKeyYLWKDTSIVXFJIM-UHFFFAOYSA-N
XLogP6.44
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.44
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-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595816) is N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1.
What is the InChIKey of N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is YLWKDTSIVXFJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO5S/c1-29(2,3)21-11-12-24(35-17-18-7-5-4-6-8-18)27(15-21)37(33,34)31-28(32)26-16-22-23(30)13-20(19-9-10-19)14-25(22)36-26/h4-8,11-16,19H,9-10,17H2,1-3H3,(H,31,32).
What are the key properties of N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
N-(5-tert-butyl-2-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 6.44, 7 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-phenylmethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).