4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H28N2O5S — CID 46765205

IUPAC4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCOc1ccccc1CCCNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H28N2O5S/c1-3-15-28-19-12-6-4-9-17(19)10-8-14-23-22(25)21-16-24(30(2,26)27)18-11-5-7-13-20(18)29-21/h4-7,9,11-13,21H,3,8,10,14-16H2,1-2H3,(H,23,25)
InChIKeyRPPOBGAZJBTSKF-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.75
Rot. Bonds9

About 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46765205) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46765205
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCOc1ccccc1CCCNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H28N2O5S/c1-3-15-28-19-12-6-4-9-17(19)10-8-14-23-22(25)21-16-24(30(2,26)27)18-11-5-7-13-20(18)29-21/h4-7,9,11-13,21H,3,8,10,14-16H2,1-2H3,(H,23,25)
InChIKeyRPPOBGAZJBTSKF-UHFFFAOYSA-N
XLogP2.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.75
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

(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94021328
N-[3-(4-ethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765148
4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165267
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
(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-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080811
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064078

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46765205) is 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCOc1ccccc1CCCNC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RPPOBGAZJBTSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-15-28-19-12-6-4-9-17(19)10-8-14-23-22(25)21-16-24(30(2,26)27)18-11-5-7-13-20(18)29-21/h4-7,9,11-13,21H,3,8,10,14-16H2,1-2H3,(H,23,25).
What are the key properties of 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46765205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).