benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate

C29H27NO5S — CID 15859210

IUPACbenzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H27NO5S/c1-22-10-9-15-27(29(31)35-21-24-13-7-4-8-14-24)28(22)30(20-23-11-5-3-6-12-23)36(32,33)26-18-16-25(34-2)17-19-26/h3-19H,20-21H2,1-2H3
InChIKeyICQNNUITENEWQH-UHFFFAOYSA-N
MW501.60 g/mol
LogP5.76
Rot. Bonds9

About benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate

benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate (PubChem CID 15859210) has the molecular formula C29H27NO5S and a molecular weight of 501.60 g/mol. Its IUPAC name is benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
PubChem CID15859210
Molecular FormulaC29H27NO5S
Molecular Weight501.60 g/mol
Exact Mass501.16
IUPAC Namebenzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H27NO5S/c1-22-10-9-15-27(29(31)35-21-24-13-7-4-8-14-24)28(22)30(20-23-11-5-3-6-12-23)36(32,33)26-18-16-25(34-2)17-19-26/h3-19H,20-21H2,1-2H3
InChIKeyICQNNUITENEWQH-UHFFFAOYSA-N
XLogP5.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
CID 21310910
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
CID 21310898
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857
2-[benzyl-(4-phenylmethoxyphenyl)sulfonylamino]-N-hydroxy-3,5-dimethylbenzamide
CID 21310756
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
CID 21310900
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322115
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322147

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate?
The IUPAC name of benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate (CID 15859210) is benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate.
What is the SMILES notation for benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate?
The canonical SMILES for benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate?
The InChIKey is ICQNNUITENEWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5S/c1-22-10-9-15-27(29(31)35-21-24-13-7-4-8-14-24)28(22)30(20-23-11-5-3-6-12-23)36(32,33)26-18-16-25(34-2)17-19-26/h3-19H,20-21H2,1-2H3.
What are the key properties of benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate?
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate has a molecular weight of 501.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate is sourced from PubChem (CID 15859210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).