4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O5S — CID 133165267

IUPAC4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccccc1OCCNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16-8-4-6-10-18(16)27-13-12-22-21(24)20-14-23(29(3,25)26)17-9-5-7-11-19(17)28-20/h4-11,15,20H,12-14H2,1-3H3,(H,22,24)
InChIKeyOPBCUOFVACACSX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.53
Rot. Bonds7

About 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133165267) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133165267
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccccc1OCCNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16-8-4-6-10-18(16)27-13-12-22-21(24)20-14-23(29(3,25)26)17-9-5-7-11-19(17)28-20/h4-11,15,20H,12-14H2,1-3H3,(H,22,24)
InChIKeyOPBCUOFVACACSX-UHFFFAOYSA-N
XLogP2.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082
4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765205
4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886433
N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235831
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080811
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166101
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
N-(2-methyl-6-propan-2-ylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924779
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570491
N-[3-(4-ethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765148
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133165267) is 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)c1ccccc1OCCNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OPBCUOFVACACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)16-8-4-6-10-18(16)27-13-12-22-21(24)20-14-23(29(3,25)26)17-9-5-7-11-19(17)28-20/h4-11,15,20H,12-14H2,1-3H3,(H,22,24).
What are the key properties of 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133165267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).