N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide

C27H31FN4O4S — CID 57414732

IUPACN-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCCC1)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1
InChIInChI=1S/C27H31FN4O4S/c1-37(33,34)32(14-13-31-11-2-3-12-31)23-17-24-22(16-21(23)18-4-5-18)25(27-29-10-15-35-30-27)26(36-24)19-6-8-20(28)9-7-19/h6-9,16-18H,2-5,10-15H2,1H3,(H,29,30)
InChIKeyUMGZVASTJUJZFT-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.26
Rot. Bonds8

About N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide

N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide (PubChem CID 57414732) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
PubChem CID57414732
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC NameN-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCCC1)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1
InChIInChI=1S/C27H31FN4O4S/c1-37(33,34)32(14-13-31-11-2-3-12-31)23-17-24-22(16-21(23)18-4-5-18)25(27-29-10-15-35-30-27)26(36-24)19-6-8-20(28)9-7-19/h6-9,16-18H,2-5,10-15H2,1H3,(H,29,30)
InChIKeyUMGZVASTJUJZFT-UHFFFAOYSA-N
XLogP4.26
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide with MolForge

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 57331753
5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67354072
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(4R)-2-hydroxyoxaborolan-4-yl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 69671449
5-cyclopropyl-2-(4-fluorophenyl)-6-[2-(2-hydroxyoxaborolan-4-yl)ethyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 69672188
2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 88981488
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(4S)-2-hydroxyoxaborolan-4-yl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 76317992
2-(4-fluorophenyl)-9-methylsulfonyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
CID 69191866
3-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-fluorophenyl)-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine
CID 70800723
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide
CID 44514419
5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 44514420
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 44515308

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide (CID 57414732) is N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCCC1)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1.
What is the InChIKey of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
The InChIKey is UMGZVASTJUJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-37(33,34)32(14-13-31-11-2-3-12-31)23-17-24-22(16-21(23)18-4-5-18)25(27-29-10-15-35-30-27)26(36-24)19-6-8-20(28)9-7-19/h6-9,16-18H,2-5,10-15H2,1H3,(H,29,30).
What are the key properties of N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide has a molecular weight of 526.63 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 57414732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).