(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H25N3O5S — CID 92677215

IUPAC(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCCCN2CCOCC2)Oc2ccccc21
InChIInChI=1S/C17H25N3O5S/c1-26(22,23)20-13-16(25-15-6-3-2-5-14(15)20)17(21)18-7-4-8-19-9-11-24-12-10-19/h2-3,5-6,16H,4,7-13H2,1H3,(H,18,21)/t16-/m1/s1
InChIKeyAGMNHXPQBQMHML-MRXNPFEDSA-N
MW383.47 g/mol
LogP0.05
Rot. Bonds6

About (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92677215) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92677215
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCCCN2CCOCC2)Oc2ccccc21
InChIInChI=1S/C17H25N3O5S/c1-26(22,23)20-13-16(25-15-6-3-2-5-14(15)20)17(21)18-7-4-8-19-9-11-24-12-10-19/h2-3,5-6,16H,4,7-13H2,1H3,(H,18,21)/t16-/m1/s1
InChIKeyAGMNHXPQBQMHML-MRXNPFEDSA-N
XLogP0.05
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
(2R)-6-methyl-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38103400
(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885421
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570491
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46774305
7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925949
(2R)-N-[3-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010129
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92677215) is (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)NCCCN2CCOCC2)Oc2ccccc21.
What is the InChIKey of (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AGMNHXPQBQMHML-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-26(22,23)20-13-16(25-15-6-3-2-5-14(15)20)17(21)18-7-4-8-19-9-11-24-12-10-19/h2-3,5-6,16H,4,7-13H2,1H3,(H,18,21)/t16-/m1/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92677215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).