N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide

C21H25N3O5S — CID 40958782

IUPACN-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1
InChIInChI=1S/C21H25N3O5S/c1-13(2)19(25)22-14-5-8-16(9-6-14)30(27,28)24-15-7-10-18-17(11-15)23-20(26)21(3,4)12-29-18/h5-11,13,24H,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyCQKWBKWYLQUDIZ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.44
Rot. Bonds5

About N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide

N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide (PubChem CID 40958782) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
PubChem CID40958782
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1
InChIInChI=1S/C21H25N3O5S/c1-13(2)19(25)22-14-5-8-16(9-6-14)30(27,28)24-15-7-10-18-17(11-15)23-20(26)21(3,4)12-29-18/h5-11,13,24H,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyCQKWBKWYLQUDIZ-UHFFFAOYSA-N
XLogP3.44
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide (CID 40958782) is N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)cc1.
What is the InChIKey of N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide?
The InChIKey is CQKWBKWYLQUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13(2)19(25)22-14-5-8-16(9-6-14)30(27,28)24-15-7-10-18-17(11-15)23-20(26)21(3,4)12-29-18/h5-11,13,24H,12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide?
N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide has a molecular weight of 431.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 40958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).