N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

C21H21N5O3S — CID 59852366

IUPACN,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C21H21N5O3S/c1-13-8-9-15(30(28,29)26(2)3)11-18(13)24-21-22-12-14-10-19(27)23-17-7-5-4-6-16(17)20(14)25-21/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyUEOXZGYSOUSNKY-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.94
Rot. Bonds4

About N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (PubChem CID 59852366) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
PubChem CID59852366
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C21H21N5O3S/c1-13-8-9-15(30(28,29)26(2)3)11-18(13)24-21-22-12-14-10-19(27)23-17-7-5-4-6-16(17)20(14)25-21/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyUEOXZGYSOUSNKY-UHFFFAOYSA-N
XLogP2.94
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (CID 59852366) is N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C)cc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2.
What is the InChIKey of N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is UEOXZGYSOUSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13-8-9-15(30(28,29)26(2)3)11-18(13)24-21-22-12-14-10-19(27)23-17-7-5-4-6-16(17)20(14)25-21/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 59852366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).