5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid

C30H29FN2O6S — CID 142761422

IUPAC5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)N(c1cc2oc(-c3ccc(Oc4ccc(F)cc4)cc3)c(C(=O)O)c2cc1C1CC1)C1CCNCC1
InChIInChI=1S/C30H29FN2O6S/c1-40(36,37)33(21-12-14-32-15-13-21)26-17-27-25(16-24(26)18-2-3-18)28(30(34)35)29(39-27)19-4-8-22(9-5-19)38-23-10-6-20(31)7-11-23/h4-11,16-18,21,32H,2-3,12-15H2,1H3,(H,34,35)
InChIKeyIAKOQDPPIXGRNQ-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.12
Rot. Bonds8

About 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid

5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid (PubChem CID 142761422) has the molecular formula C30H29FN2O6S and a molecular weight of 564.64 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
PubChem CID142761422
Molecular FormulaC30H29FN2O6S
Molecular Weight564.64 g/mol
Exact Mass564.17
IUPAC Name5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
SMILESCS(=O)(=O)N(c1cc2oc(-c3ccc(Oc4ccc(F)cc4)cc3)c(C(=O)O)c2cc1C1CC1)C1CCNCC1
InChIInChI=1S/C30H29FN2O6S/c1-40(36,37)33(21-12-14-32-15-13-21)26-17-27-25(16-24(26)18-2-3-18)28(30(34)35)29(39-27)19-4-8-22(9-5-19)38-23-10-6-20(31)7-11-23/h4-11,16-18,21,32H,2-3,12-15H2,1H3,(H,34,35)
InChIKeyIAKOQDPPIXGRNQ-UHFFFAOYSA-N
XLogP6.12
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-(N-methylsulfonyl-4-phenylmethoxyanilino)-1-benzofuran-3-carboxamide
CID 131732297
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
CID 86710151
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142778359
CID 150737539
CID 150737539
[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid
CID 147044106
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 131732296
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid (CID 142761422) is 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid is CS(=O)(=O)N(c1cc2oc(-c3ccc(Oc4ccc(F)cc4)cc3)c(C(=O)O)c2cc1C1CC1)C1CCNCC1.
What is the InChIKey of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid?
The InChIKey is IAKOQDPPIXGRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O6S/c1-40(36,37)33(21-12-14-32-15-13-21)26-17-27-25(16-24(26)18-2-3-18)28(30(34)35)29(39-27)19-4-8-22(9-5-19)38-23-10-6-20(31)7-11-23/h4-11,16-18,21,32H,2-3,12-15H2,1H3,(H,34,35).
What are the key properties of 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid?
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).