N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide

C22H21ClN6O4S — CID 59851916

IUPACN-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide
SMILESCC(=O)NCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C22H21ClN6O4S/c1-13(30)24-8-9-26-34(32,33)17-5-3-16(4-6-17)27-22-25-12-14-10-20(31)28-19-11-15(23)2-7-18(19)21(14)29-22/h2-7,11-12,26H,8-10H2,1H3,(H,24,30)(H,28,31)(H,25,27,29)
InChIKeyOHRFTMYDOWCFMB-UHFFFAOYSA-N
MW500.97 g/mol
LogP2.45
Rot. Bonds7

About N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide

N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide (PubChem CID 59851916) has the molecular formula C22H21ClN6O4S and a molecular weight of 500.97 g/mol. Its IUPAC name is N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide
PubChem CID59851916
Molecular FormulaC22H21ClN6O4S
Molecular Weight500.97 g/mol
Exact Mass500.10
IUPAC NameN-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide
SMILESCC(=O)NCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C22H21ClN6O4S/c1-13(30)24-8-9-26-34(32,33)17-5-3-16(4-6-17)27-22-25-12-14-10-20(31)28-19-11-15(23)2-7-18(19)21(14)29-22/h2-7,11-12,26H,8-10H2,1H3,(H,24,30)(H,28,31)(H,25,27,29)
InChIKeyOHRFTMYDOWCFMB-UHFFFAOYSA-N
XLogP2.45
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide (CID 59851916) is N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide is CC(=O)NCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide?
The InChIKey is OHRFTMYDOWCFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4S/c1-13(30)24-8-9-26-34(32,33)17-5-3-16(4-6-17)27-22-25-12-14-10-20(31)28-19-11-15(23)2-7-18(19)21(14)29-22/h2-7,11-12,26H,8-10H2,1H3,(H,24,30)(H,28,31)(H,25,27,29).
What are the key properties of N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide?
N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide has a molecular weight of 500.97 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 59851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).