N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide

C44H42N2O6S2 — CID 70031539

IUPACN-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CNC(=O)c2ccccc2CCOc2cccc3c4c(sc23)CCCC4)ccc1OCc1ccccc1
InChIInChI=1S/C44H42N2O6S2/c1-54(49,50)46(29-31-13-4-2-5-14-31)38-27-34(23-24-40(38)52-30-32-15-6-3-7-16-32)39(47)28-45-44(48)35-18-9-8-17-33(35)25-26-51-41-21-12-20-37-36-19-10-11-22-42(36)53-43(37)41/h2-9,12-18,20-21,23-24,27H,10-11,19,22,25-26,28-30H2,1H3,(H,45,48)
InChIKeyNUVMVGCYEGAVPA-UHFFFAOYSA-N
MW758.96 g/mol
LogP8.56
Rot. Bonds15

About N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide

N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide (PubChem CID 70031539) has the molecular formula C44H42N2O6S2 and a molecular weight of 758.96 g/mol. Its IUPAC name is N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide
PubChem CID70031539
Molecular FormulaC44H42N2O6S2
Molecular Weight758.96 g/mol
Exact Mass758.25
IUPAC NameN-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CNC(=O)c2ccccc2CCOc2cccc3c4c(sc23)CCCC4)ccc1OCc1ccccc1
InChIInChI=1S/C44H42N2O6S2/c1-54(49,50)46(29-31-13-4-2-5-14-31)38-27-34(23-24-40(38)52-30-32-15-6-3-7-16-32)39(47)28-45-44(48)35-18-9-8-17-33(35)25-26-51-41-21-12-20-37-36-19-10-11-22-42(36)53-43(37)41/h2-9,12-18,20-21,23-24,27H,10-11,19,22,25-26,28-30H2,1H3,(H,45,48)
InChIKeyNUVMVGCYEGAVPA-UHFFFAOYSA-N
XLogP8.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3-amino-4-phenylmethoxyphenyl)-2-oxoethyl]-2-(2-dibenzofuran-3-yloxyethyl)benzamide
CID 70033210
2-(2-dibenzofuran-3-yloxyethyl)-N-[2-(3-nitro-4-phenylmethoxyphenyl)-2-oxoethyl]benzamide
CID 70035151
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287191
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate
CID 23434694
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 30150724
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287986
N-[2-(2-methylphenoxy)ethyl]-4-[(2,4,5-trichloro-N-methylsulfonylanilino)methyl]benzamide
CID 100507558
2-[benzyl(methylsulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
CID 1107753
N-(2,5-dimethylphenyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287447
methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126125380

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide?
The IUPAC name of N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide (CID 70031539) is N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide.
What is the SMILES notation for N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide?
The canonical SMILES for N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide is CS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CNC(=O)c2ccccc2CCOc2cccc3c4c(sc23)CCCC4)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide?
The InChIKey is NUVMVGCYEGAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O6S2/c1-54(49,50)46(29-31-13-4-2-5-14-31)38-27-34(23-24-40(38)52-30-32-15-6-3-7-16-32)39(47)28-45-44(48)35-18-9-8-17-33(35)25-26-51-41-21-12-20-37-36-19-10-11-22-42(36)53-43(37)41/h2-9,12-18,20-21,23-24,27H,10-11,19,22,25-26,28-30H2,1H3,(H,45,48).
What are the key properties of N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide?
N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide has a molecular weight of 758.96 g/mol, XLogP of 8.56, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[benzyl(methylsulfonyl)amino]-4-phenylmethoxyphenyl]-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-4-yloxy)ethyl]benzamide is sourced from PubChem (CID 70031539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).