N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide

C21H25N3O5S — CID 40889500

IUPACN-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)CCO3)c(C)c1
InChIInChI=1S/C21H25N3O5S/c1-4-20(25)22-15-7-9-19(14(3)12-15)30(27,28)23-16-6-8-18-17(13-16)21(26)24(5-2)10-11-29-18/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,22,25)
InChIKeyKSGXWPNCVJACGS-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.00
Rot. Bonds6

About N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide

N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide (PubChem CID 40889500) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide
PubChem CID40889500
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)CCO3)c(C)c1
InChIInChI=1S/C21H25N3O5S/c1-4-20(25)22-15-7-9-19(14(3)12-15)30(27,28)23-16-6-8-18-17(13-16)21(26)24(5-2)10-11-29-18/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,22,25)
InChIKeyKSGXWPNCVJACGS-UHFFFAOYSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide 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

5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 40889490
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826908
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(4-methoxyphenyl)acetamide
CID 16826905
2-(4-chlorophenoxy)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)acetamide
CID 16826909
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide
CID 40958043
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-(trifluoromethyl)benzamide
CID 18571570
1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
CID 40889517
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
CID 40957186
ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 171523267
N-[3-methyl-4-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]propanamide
CID 71785159
2,3,5,6-tetramethyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 18571603

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide?
The IUPAC name of N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide (CID 40889500) is N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide?
The canonical SMILES for N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)CCO3)c(C)c1.
What is the InChIKey of N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide?
The InChIKey is KSGXWPNCVJACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-20(25)22-15-7-9-19(14(3)12-15)30(27,28)23-16-6-8-18-17(13-16)21(26)24(5-2)10-11-29-18/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,22,25).
What are the key properties of N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide?
N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide has a molecular weight of 431.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide is sourced from PubChem (CID 40889500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).