4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C21H25N3O5S — CID 22513005

IUPAC4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCC1CN(C(=O)CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2O1
InChIInChI=1S/C21H25N3O5S/c1-15-14-24(18-4-2-3-5-19(18)29-15)21(26)11-10-20(25)23-13-12-16-6-8-17(9-7-16)30(22,27)28/h2-9,15H,10-14H2,1H3,(H,23,25)(H2,22,27,28)
InChIKeyUSMWRFNGSLKGNX-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.59
Rot. Bonds7

About 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 22513005) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID22513005
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCC1CN(C(=O)CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2O1
InChIInChI=1S/C21H25N3O5S/c1-15-14-24(18-4-2-3-5-19(18)29-15)21(26)11-10-20(25)23-13-12-16-6-8-17(9-7-16)30(22,27)28/h2-9,15H,10-14H2,1H3,(H,23,25)(H2,22,27,28)
InChIKeyUSMWRFNGSLKGNX-UHFFFAOYSA-N
XLogP1.59
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 20943469
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
3-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 46685647
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30126498
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513013
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2120588
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 22513005) is 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is CC1CN(C(=O)CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2O1.
What is the InChIKey of 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is USMWRFNGSLKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-14-24(18-4-2-3-5-19(18)29-15)21(26)11-10-20(25)23-13-12-16-6-8-17(9-7-16)30(22,27)28/h2-9,15H,10-14H2,1H3,(H,23,25)(H2,22,27,28).
What are the key properties of 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 431.51 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 22513005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).