N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

C23H20F2N6O5S — CID 118137170

IUPACN-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cnc(CO)c([N+](=O)[O-])c4)cc23)c1F
InChIInChI=1S/C23H20F2N6O5S/c1-2-7-37(35,36)30-18-6-4-16(24)22(21(18)25)29-23-15-8-13(3-5-17(15)27-12-28-23)14-9-20(31(33)34)19(11-32)26-10-14/h3-6,8-10,12,30,32H,2,7,11H2,1H3,(H,27,28,29)
InChIKeyPIYHTTSEJMILTP-UHFFFAOYSA-N
MW530.51 g/mol
LogP4.27
Rot. Bonds9

About N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 118137170) has the molecular formula C23H20F2N6O5S and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
PubChem CID118137170
Molecular FormulaC23H20F2N6O5S
Molecular Weight530.51 g/mol
Exact Mass530.12
IUPAC NameN-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cnc(CO)c([N+](=O)[O-])c4)cc23)c1F
InChIInChI=1S/C23H20F2N6O5S/c1-2-7-37(35,36)30-18-6-4-16(24)22(21(18)25)29-23-15-8-13(3-5-17(15)27-12-28-23)14-9-20(31(33)34)19(11-32)26-10-14/h3-6,8-10,12,30,32H,2,7,11H2,1H3,(H,27,28,29)
InChIKeyPIYHTTSEJMILTP-UHFFFAOYSA-N
XLogP4.27
TPSA160.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 118137170) is N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cnc(CO)c([N+](=O)[O-])c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is PIYHTTSEJMILTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O5S/c1-2-7-37(35,36)30-18-6-4-16(24)22(21(18)25)29-23-15-8-13(3-5-17(15)27-12-28-23)14-9-20(31(33)34)19(11-32)26-10-14/h3-6,8-10,12,30,32H,2,7,11H2,1H3,(H,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 530.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 118137170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).