benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate

C32H31NO6S — CID 148968405

IUPACbenzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Cc2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C32H31NO6S/c1-24-13-16-29(17-14-24)40(36,37)33(2)21-28(34)19-27-15-18-30(32(35)39-23-26-11-7-4-8-12-26)31(20-27)38-22-25-9-5-3-6-10-25/h3-18,20H,19,21-23H2,1-2H3
InChIKeyPTJQNBANJVWZML-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.36
Rot. Bonds12

About benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate

benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate (PubChem CID 148968405) has the molecular formula C32H31NO6S and a molecular weight of 557.67 g/mol. Its IUPAC name is benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
PubChem CID148968405
Molecular FormulaC32H31NO6S
Molecular Weight557.67 g/mol
Exact Mass557.19
IUPAC Namebenzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Cc2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C32H31NO6S/c1-24-13-16-29(17-14-24)40(36,37)33(2)21-28(34)19-27-15-18-30(32(35)39-23-26-11-7-4-8-12-26)31(20-27)38-22-25-9-5-3-6-10-25/h3-18,20H,19,21-23H2,1-2H3
InChIKeyPTJQNBANJVWZML-UHFFFAOYSA-N
XLogP5.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
CID 123837422
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
N-[(4-amino-3-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 68839024
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
CID 22088372
N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4789278
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate (CID 148968405) is benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate is Cc1ccc(S(=O)(=O)N(C)CC(=O)Cc2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate?
The InChIKey is PTJQNBANJVWZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6S/c1-24-13-16-29(17-14-24)40(36,37)33(2)21-28(34)19-27-15-18-30(32(35)39-23-26-11-7-4-8-12-26)31(20-27)38-22-25-9-5-3-6-10-25/h3-18,20H,19,21-23H2,1-2H3.
What are the key properties of benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate?
benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate has a molecular weight of 557.67 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate is sourced from PubChem (CID 148968405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).