(4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate

C25H22ClN3O5S — CID 25041739

IUPAC(4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3N3CCOCC3)c2)cc1
InChIInChI=1S/C25H22ClN3O5S/c26-21-10-9-20(25(30)34-17-19-7-5-18(16-27)6-8-19)15-24(21)35(31,32)28-22-3-1-2-4-23(22)29-11-13-33-14-12-29/h1-10,15,28H,11-14,17H2
InChIKeyPYMJNFVWCVUTEU-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.21
Rot. Bonds7

About (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate

(4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate (PubChem CID 25041739) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
PubChem CID25041739
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Name(4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3N3CCOCC3)c2)cc1
InChIInChI=1S/C25H22ClN3O5S/c26-21-10-9-20(25(30)34-17-19-7-5-18(16-27)6-8-19)15-24(21)35(31,32)28-22-3-1-2-4-23(22)29-11-13-33-14-12-29/h1-10,15,28H,11-14,17H2
InChIKeyPYMJNFVWCVUTEU-UHFFFAOYSA-N
XLogP4.21
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
CID 25044346
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549
2-chloro-5-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
CID 167761676
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
CID 166347667
3,4-dimethyl-5-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 4806596
2-(4-cyanophenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 16552240
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 5022412
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165
3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide
CID 4691182

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate (CID 25041739) is (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate is N#Cc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3N3CCOCC3)c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
The InChIKey is PYMJNFVWCVUTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c26-21-10-9-20(25(30)34-17-19-7-5-18(16-27)6-8-19)15-24(21)35(31,32)28-22-3-1-2-4-23(22)29-11-13-33-14-12-29/h1-10,15,28H,11-14,17H2.
What are the key properties of (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
(4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate has a molecular weight of 511.99 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25041739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).