4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide

C28H36N6O8S2 — CID 67772137

IUPAC4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide
SMILESCS(=O)(=O)N(CCCCNS(=O)(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C28H36N6O8S2/c1-43(39,40)32(17-10-19-34-26(36)22-12-3-5-14-24(22)31-28(34)38)16-7-6-15-29-44(41,42)20-9-8-18-33-25(35)21-11-2-4-13-23(21)30-27(33)37/h2-5,11-14,29H,6-10,15-20H2,1H3,(H,30,37)(H,31,38)
InChIKeyQQHATAMFCJFSGL-UHFFFAOYSA-N
MW648.76 g/mol
LogP0.52
Rot. Bonds16

About 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide

4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide (PubChem CID 67772137) has the molecular formula C28H36N6O8S2 and a molecular weight of 648.76 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide
PubChem CID67772137
Molecular FormulaC28H36N6O8S2
Molecular Weight648.76 g/mol
Exact Mass648.20
IUPAC Name4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide
SMILESCS(=O)(=O)N(CCCCNS(=O)(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C28H36N6O8S2/c1-43(39,40)32(17-10-19-34-26(36)22-12-3-5-14-24(22)31-28(34)38)16-7-6-15-29-44(41,42)20-9-8-18-33-25(35)21-11-2-4-13-23(21)30-27(33)37/h2-5,11-14,29H,6-10,15-20H2,1H3,(H,30,37)(H,31,38)
InChIKeyQQHATAMFCJFSGL-UHFFFAOYSA-N
XLogP0.52
TPSA193.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.76
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide?
The IUPAC name of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide (CID 67772137) is 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide.
What is the SMILES notation for 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide?
The canonical SMILES for 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide is CS(=O)(=O)N(CCCCNS(=O)(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide?
The InChIKey is QQHATAMFCJFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O8S2/c1-43(39,40)32(17-10-19-34-26(36)22-12-3-5-14-24(22)31-28(34)38)16-7-6-15-29-44(41,42)20-9-8-18-33-25(35)21-11-2-4-13-23(21)30-27(33)37/h2-5,11-14,29H,6-10,15-20H2,1H3,(H,30,37)(H,31,38).
What are the key properties of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide?
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide has a molecular weight of 648.76 g/mol, XLogP of 0.52, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-methylsulfonylamino]butyl]butane-1-sulfonamide is sourced from PubChem (CID 67772137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).