[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate

C24H24N2O5S — CID 1381654

IUPAC[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(Nc2cccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18-8-10-20(11-9-18)25-21-5-3-6-22(17-21)31-24(27)19-4-2-7-23(16-19)32(28,29)26-12-14-30-15-13-26/h2-11,16-17,25H,12-15H2,1H3
InChIKeyJPXFMRLSMLQADL-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.98
Rot. Bonds6

About [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate

[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1381654) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID1381654
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(Nc2cccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18-8-10-20(11-9-18)25-21-5-3-6-22(17-21)31-24(27)19-4-2-7-23(16-19)32(28,29)26-12-14-30-15-13-26/h2-11,16-17,25H,12-15H2,1H3
InChIKeyJPXFMRLSMLQADL-UHFFFAOYSA-N
XLogP3.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.98
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

methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1040430
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
3,5-dimethyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24642744
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
N-(4-bromo-3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2710113
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 8779251

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate (CID 1381654) is [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(Nc2cccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cc1.
What is the InChIKey of [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JPXFMRLSMLQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-18-8-10-20(11-9-18)25-21-5-3-6-22(17-21)31-24(27)19-4-2-7-23(16-19)32(28,29)26-12-14-30-15-13-26/h2-11,16-17,25H,12-15H2,1H3.
What are the key properties of [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate?
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 452.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1381654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).