N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

C22H23N5O3S — CID 59851084

IUPACN,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C22H23N5O3S/c1-3-27(4-2)31(29,30)17-11-9-16(10-12-17)24-22-23-14-15-13-20(28)25-19-8-6-5-7-18(19)21(15)26-22/h5-12,14H,3-4,13H2,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyPVWXLVQQUIFVPZ-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.41
Rot. Bonds6

About N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (PubChem CID 59851084) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
PubChem CID59851084
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C22H23N5O3S/c1-3-27(4-2)31(29,30)17-11-9-16(10-12-17)24-22-23-14-15-13-20(28)25-19-8-6-5-7-18(19)21(15)26-22/h5-12,14H,3-4,13H2,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyPVWXLVQQUIFVPZ-UHFFFAOYSA-N
XLogP3.41
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (CID 59851084) is N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is PVWXLVQQUIFVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-3-27(4-2)31(29,30)17-11-9-16(10-12-17)24-22-23-14-15-13-20(28)25-19-8-6-5-7-18(19)21(15)26-22/h5-12,14H,3-4,13H2,1-2H3,(H,25,28)(H,23,24,26).
What are the key properties of N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 59851084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).