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

C28H29FN4O4S — CID 57414461

IUPACN-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(3-pyrrol-1-ylpropyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCn1cccc1)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1
InChIInChI=1S/C28H29FN4O4S/c1-38(34,35)33(15-4-14-32-12-2-3-13-32)24-18-25-23(17-22(24)19-5-6-19)26(28-30-11-16-36-31-28)27(37-25)20-7-9-21(29)10-8-20/h2-3,7-10,12-13,17-19H,4-6,11,14-16H2,1H3,(H,30,31)
InChIKeyLJTRNAMEOAFFBD-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.06
Rot. Bonds9

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

N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(3-pyrrol-1-ylpropyl)methanesulfonamide (PubChem CID 57414461) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 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-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)methanesulfonamide
PubChem CID57414461
Molecular FormulaC28H29FN4O4S
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC NameN-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(3-pyrrol-1-ylpropyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCn1cccc1)c1cc2oc(-c3ccc(F)cc3)c(C3=NCCON3)c2cc1C1CC1
InChIInChI=1S/C28H29FN4O4S/c1-38(34,35)33(15-4-14-32-12-2-3-13-32)24-18-25-23(17-22(24)19-5-6-19)26(28-30-11-16-36-31-28)27(37-25)20-7-9-21(29)10-8-20/h2-3,7-10,12-13,17-19H,4-6,11,14-16H2,1H3,(H,30,31)
InChIKeyLJTRNAMEOAFFBD-UHFFFAOYSA-N
XLogP5.06
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.06
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-(3-pyrrol-1-ylpropyl)methanesulfonamide with MolForge

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Related Compounds

N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide
CID 57414730
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
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
CID 136621546
4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
CID 57414072
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
CID 67984425
O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate
CID 154196842
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436

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-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)methanesulfonamide (CID 57414461) is N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)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-(3-pyrrol-1-ylpropyl)methanesulfonamide is CS(=O)(=O)N(CCCn1cccc1)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-(3-pyrrol-1-ylpropyl)methanesulfonamide?
The InChIKey is LJTRNAMEOAFFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-38(34,35)33(15-4-14-32-12-2-3-13-32)24-18-25-23(17-22(24)19-5-6-19)26(28-30-11-16-36-31-28)27(37-25)20-7-9-21(29)10-8-20/h2-3,7-10,12-13,17-19H,4-6,11,14-16H2,1H3,(H,30,31).
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-(3-pyrrol-1-ylpropyl)methanesulfonamide?
N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(3-pyrrol-1-ylpropyl)methanesulfonamide has a molecular weight of 536.63 g/mol, XLogP of 5.06, 9 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-(3-pyrrol-1-ylpropyl)methanesulfonamide is sourced from PubChem (CID 57414461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).