benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate

C51H47ClN2O3S — CID 139539505

IUPACbenzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
SMILESC=C(CN(Cc1ccc(Cl)cc1)Sc1c(C)cc(C)cc1C)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C51H47ClN2O3S/c1-36-27-37(2)50(38(3)28-36)58-53(32-40-20-23-46(52)24-21-40)31-39(4)54(33-43-19-22-44-17-11-12-18-45(44)29-43)47-25-26-48(51(55)57-35-42-15-9-6-10-16-42)49(30-47)56-34-41-13-7-5-8-14-41/h5-30H,4,31-35H2,1-3H3
InChIKeyZWDLNYKXDODRCZ-UHFFFAOYSA-N
MW803.47 g/mol
LogP13.08
Rot. Bonds16

About benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate

benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate (PubChem CID 139539505) has the molecular formula C51H47ClN2O3S and a molecular weight of 803.47 g/mol. Its IUPAC name is benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
PubChem CID139539505
Molecular FormulaC51H47ClN2O3S
Molecular Weight803.47 g/mol
Exact Mass802.30
IUPAC Namebenzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
SMILESC=C(CN(Cc1ccc(Cl)cc1)Sc1c(C)cc(C)cc1C)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C51H47ClN2O3S/c1-36-27-37(2)50(38(3)28-36)58-53(32-40-20-23-46(52)24-21-40)31-39(4)54(33-43-19-22-44-17-11-12-18-45(44)29-43)47-25-26-48(51(55)57-35-42-15-9-6-10-16-42)49(30-47)56-34-41-13-7-5-8-14-41/h5-30H,4,31-35H2,1-3H3
InChIKeyZWDLNYKXDODRCZ-UHFFFAOYSA-N
XLogP13.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.47
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
CID 126744074
4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
CID 90687865
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 7901065
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
CID 142404669
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate (CID 139539505) is benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate is C=C(CN(Cc1ccc(Cl)cc1)Sc1c(C)cc(C)cc1C)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate?
The InChIKey is ZWDLNYKXDODRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47ClN2O3S/c1-36-27-37(2)50(38(3)28-36)58-53(32-40-20-23-46(52)24-21-40)31-39(4)54(33-43-19-22-44-17-11-12-18-45(44)29-43)47-25-26-48(51(55)57-35-42-15-9-6-10-16-42)49(30-47)56-34-41-13-7-5-8-14-41/h5-30H,4,31-35H2,1-3H3.
What are the key properties of benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate?
benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate has a molecular weight of 803.47 g/mol, XLogP of 13.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 139539505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).