4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H25N3O5S — CID 46774305

IUPAC4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2ccc(N3CCOCC3)cc2)Oc2ccccc21
InChIInChI=1S/C21H25N3O5S/c1-30(26,27)24-15-20(29-19-5-3-2-4-18(19)24)21(25)22-14-16-6-8-17(9-7-16)23-10-12-28-13-11-23/h2-9,20H,10-15H2,1H3,(H,22,25)
InChIKeyOVCAGIMUPXHVOR-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.37
Rot. Bonds5

About 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46774305) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46774305
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2ccc(N3CCOCC3)cc2)Oc2ccccc21
InChIInChI=1S/C21H25N3O5S/c1-30(26,27)24-15-20(29-19-5-3-2-4-18(19)24)21(25)22-14-16-6-8-17(9-7-16)23-10-12-28-13-11-23/h2-9,20H,10-15H2,1H3,(H,22,25)
InChIKeyOVCAGIMUPXHVOR-UHFFFAOYSA-N
XLogP1.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46774259
(2S)-6-chloro-4-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28572068
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064078
(2S)-N-[(2,5-diethylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692587
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2R)-N-(furan-2-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394029
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46774305) is 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)NCc2ccc(N3CCOCC3)cc2)Oc2ccccc21.
What is the InChIKey of 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OVCAGIMUPXHVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-30(26,27)24-15-20(29-19-5-3-2-4-18(19)24)21(25)22-14-16-6-8-17(9-7-16)23-10-12-28-13-11-23/h2-9,20H,10-15H2,1H3,(H,22,25).
What are the key properties of 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46774305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).