4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide

C21H25N3O4S — CID 100519859

IUPAC4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESC=CCN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O4S/c1-3-12-24(29(2,26)27)20-8-4-17(5-9-20)21(25)22-18-6-10-19(11-7-18)23-13-15-28-16-14-23/h3-11H,1,12-16H2,2H3,(H,22,25)
InChIKeyQIMFBCYXILFKSX-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.73
Rot. Bonds7

About 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide

4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 100519859) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID100519859
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESC=CCN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O4S/c1-3-12-24(29(2,26)27)20-8-4-17(5-9-20)21(25)22-18-6-10-19(11-7-18)23-13-15-28-16-14-23/h3-11H,1,12-16H2,2H3,(H,22,25)
InChIKeyQIMFBCYXILFKSX-UHFFFAOYSA-N
XLogP2.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100511540
4-[methylsulfonyl(prop-2-enyl)amino]-N-phenylbenzamide
CID 967226
2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
CID 18663278
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 99971328
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100524022
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
N,N-dimethyl-4-[(4-morpholin-4-ylbenzoyl)amino]benzamide
CID 70703870
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507619
3-[methyl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100524251

Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide (CID 100519859) is 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide is C=CCN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is QIMFBCYXILFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-12-24(29(2,26)27)20-8-4-17(5-9-20)21(25)22-18-6-10-19(11-7-18)23-13-15-28-16-14-23/h3-11H,1,12-16H2,2H3,(H,22,25).
What are the key properties of 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide?
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 100519859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).