N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide

C37H33ClN2O4S2 — CID 70033963

IUPACN-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CN(CCOc2ccc3c(c2)sc2ccccc23)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C37H33ClN2O4S2/c1-46(42,43)40(25-28-12-6-3-7-13-28)34-22-29(16-19-33(34)38)35(41)26-39(24-27-10-4-2-5-11-27)20-21-44-30-17-18-32-31-14-8-9-15-36(31)45-37(32)23-30/h2-19,22-23H,20-21,24-26H2,1H3
InChIKeyFMXZTTCGPKWWOK-UHFFFAOYSA-N
MW669.27 g/mol
LogP8.44
Rot. Bonds13

About N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide

N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide (PubChem CID 70033963) has the molecular formula C37H33ClN2O4S2 and a molecular weight of 669.27 g/mol. Its IUPAC name is N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide
PubChem CID70033963
Molecular FormulaC37H33ClN2O4S2
Molecular Weight669.27 g/mol
Exact Mass668.16
IUPAC NameN-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CN(CCOc2ccc3c(c2)sc2ccccc23)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C37H33ClN2O4S2/c1-46(42,43)40(25-28-12-6-3-7-13-28)34-22-29(16-19-33(34)38)35(41)26-39(24-27-10-4-2-5-11-27)20-21-44-30-17-18-32-31-14-8-9-15-36(31)45-37(32)23-30/h2-19,22-23H,20-21,24-26H2,1H3
InChIKeyFMXZTTCGPKWWOK-UHFFFAOYSA-N
XLogP8.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.27
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[benzyl(methylsulfonyl)amino]-4-chlorophenyl]-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
CID 70031719
N-[2-[3-[benzyl(methylsulfonyl)amino]-4-chlorophenyl]-2-oxoethyl]-N-(2-dibenzofuran-3-yloxyethyl)benzamide
CID 70032800
2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone
CID 70031304
N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride
CID 70032911
1-(3-aminophenyl)-2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]ethanone
CID 70032830
N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
CID 70034290
2-[benzyl(ethyl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 60649875
ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
CID 66911895
tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
CID 59373795
N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
CID 142048383
N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70119163
1-dibenzothiophen-2-yl-2-(dimethylamino)ethanone
CID 170895942

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide (CID 70033963) is N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CN(CCOc2ccc3c(c2)sc2ccccc23)Cc2ccccc2)ccc1Cl.
What is the InChIKey of N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide?
The InChIKey is FMXZTTCGPKWWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN2O4S2/c1-46(42,43)40(25-28-12-6-3-7-13-28)34-22-29(16-19-33(34)38)35(41)26-39(24-27-10-4-2-5-11-27)20-21-44-30-17-18-32-31-14-8-9-15-36(31)45-37(32)23-30/h2-19,22-23H,20-21,24-26H2,1H3.
What are the key properties of N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide?
N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide has a molecular weight of 669.27 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 70033963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).