N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

C24H24N6O5S — CID 142577810

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C24H24N6O5S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-36(34,35)18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33)
InChIKeyVUBJWHGJFHLEDL-UHFFFAOYSA-N
MW508.56 g/mol
LogP1.32
Rot. Bonds7

About N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 142577810) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID142577810
Molecular FormulaC24H24N6O5S
Molecular Weight508.56 g/mol
Exact Mass508.15
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C24H24N6O5S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-36(34,35)18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33)
InChIKeyVUBJWHGJFHLEDL-UHFFFAOYSA-N
XLogP1.32
TPSA147.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 51.32
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-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 142577810) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is VUBJWHGJFHLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-36(34,35)18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33).
What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 508.56 g/mol, XLogP of 1.32, 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-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 142577810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).