N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide

C34H35N3O6S — CID 162256796

IUPACN-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C#N)CCOCC4)c3)cc12
InChIInChI=1S/C34H35N3O6S/c1-5-29(38)31-27-19-26(24-8-7-9-25(18-24)33(39)36-34(21-35)14-16-42-17-15-34)28(37(6-2)44(4,40)41)20-30(27)43-32(31)23-12-10-22(3)11-13-23/h7-13,18-20H,5-6,14-17H2,1-4H3,(H,36,39)
InChIKeyCZGVMNZHPDQUFH-UHFFFAOYSA-N
MW613.74 g/mol
LogP6.26
Rot. Bonds9

About N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide

N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide (PubChem CID 162256796) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
PubChem CID162256796
Molecular FormulaC34H35N3O6S
Molecular Weight613.74 g/mol
Exact Mass613.22
IUPAC NameN-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C#N)CCOCC4)c3)cc12
InChIInChI=1S/C34H35N3O6S/c1-5-29(38)31-27-19-26(24-8-7-9-25(18-24)33(39)36-34(21-35)14-16-42-17-15-34)28(37(6-2)44(4,40)41)20-30(27)43-32(31)23-12-10-22(3)11-13-23/h7-13,18-20H,5-6,14-17H2,1-4H3,(H,36,39)
InChIKeyCZGVMNZHPDQUFH-UHFFFAOYSA-N
XLogP6.26
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122499444
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol
CID 157476011
5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 122499439
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
CID 159614416
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 159391332

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?
The IUPAC name of N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide (CID 162256796) is N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide.
What is the SMILES notation for N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?
The canonical SMILES for N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C#N)CCOCC4)c3)cc12.
What is the InChIKey of N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?
The InChIKey is CZGVMNZHPDQUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-5-29(38)31-27-19-26(24-8-7-9-25(18-24)33(39)36-34(21-35)14-16-42-17-15-34)28(37(6-2)44(4,40)41)20-30(27)43-32(31)23-12-10-22(3)11-13-23/h7-13,18-20H,5-6,14-17H2,1-4H3,(H,36,39).
What are the key properties of N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide?
N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide has a molecular weight of 613.74 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide is sourced from PubChem (CID 162256796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).