[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C26H26N2O6S — CID 1040430

IUPAC[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-6-9-20(10-7-18)25(29)27-22-4-3-5-23(17-22)34-26(30)21-11-8-19(2)24(16-21)35(31,32)28-12-14-33-15-13-28/h3-11,16-17H,12-15H2,1-2H3,(H,27,29)
InChIKeyHJZNNQLEKVXIRA-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.80
Rot. Bonds6

About [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1040430) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1040430
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-6-9-20(10-7-18)25(29)27-22-4-3-5-23(17-22)34-26(30)21-11-8-19(2)24(16-21)35(31,32)28-12-14-33-15-13-28/h3-11,16-17H,12-15H2,1-2H3,(H,27,29)
InChIKeyHJZNNQLEKVXIRA-UHFFFAOYSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
N-[3-(methoxymethyl)phenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 32638427
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 7929134
N-(4-tert-butylphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 8779876
methyl 4-methyl-3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26198227
4-chloro-N-(3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1379071
3-benzamido-4-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55631501
dibenzofuran-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2591832
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-yloxybenzamide
CID 7759035
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyridine-3-carboxamide
CID 24687007
4-methoxy-N-(4-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2664930

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 1040430) is [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1.
What is the InChIKey of [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HJZNNQLEKVXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-18-6-9-20(10-7-18)25(29)27-22-4-3-5-23(17-22)34-26(30)21-11-8-19(2)24(16-21)35(31,32)28-12-14-33-15-13-28/h3-11,16-17H,12-15H2,1-2H3,(H,27,29).
What are the key properties of [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1040430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).