N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

C27H27N5O3S — CID 59851510

IUPACN-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESC#CC1(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CCCCC1
InChIInChI=1S/C27H27N5O3S/c1-3-27(15-7-4-8-16-27)31-36(34,35)21-13-11-20(12-14-21)29-26-28-18-19-17-24(33)32(2)23-10-6-5-9-22(23)25(19)30-26/h1,5-6,9-14,18,31H,4,7-8,15-17H2,2H3,(H,28,29,30)
InChIKeySYFDTYYNOBBKDZ-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.02
Rot. Bonds5

About N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (PubChem CID 59851510) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
PubChem CID59851510
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESC#CC1(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CCCCC1
InChIInChI=1S/C27H27N5O3S/c1-3-27(15-7-4-8-16-27)31-36(34,35)21-13-11-20(12-14-21)29-26-28-18-19-17-24(33)32(2)23-10-6-5-9-22(23)25(19)30-26/h1,5-6,9-14,18,31H,4,7-8,15-17H2,2H3,(H,28,29,30)
InChIKeySYFDTYYNOBBKDZ-UHFFFAOYSA-N
XLogP4.02
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (CID 59851510) is N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is C#CC1(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CCCCC1.
What is the InChIKey of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is SYFDTYYNOBBKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-27(15-7-4-8-16-27)31-36(34,35)21-13-11-20(12-14-21)29-26-28-18-19-17-24(33)32(2)23-10-6-5-9-22(23)25(19)30-26/h1,5-6,9-14,18,31H,4,7-8,15-17H2,2H3,(H,28,29,30).
What are the key properties of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 59851510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).