N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C25H26N6O5S — CID 134163707

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34)
InChIKeyGUZDPSZLHQZPSV-UHFFFAOYSA-N
MW522.59 g/mol
LogP1.71
Rot. Bonds7

About N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 134163707) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID134163707
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34)
InChIKeyGUZDPSZLHQZPSV-UHFFFAOYSA-N
XLogP1.71
TPSA147.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 134163707) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is GUZDPSZLHQZPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34).
What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 522.59 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 134163707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).