2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide

C18H15Cl2FN4O3S — CID 67042651

IUPAC2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2cnc(-c3c(Cl)ccc(NS(=O)(=O)CCCF)c3Cl)nc12
InChIInChI=1S/C18H15Cl2FN4O3S/c19-12-5-6-13(25-29(27,28)8-2-7-21)15(20)14(12)18-23-9-10-3-1-4-11(17(22)26)16(10)24-18/h1,3-6,9,25H,2,7-8H2,(H2,22,26)
InChIKeyNUDGNZGQPALGPP-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.80
Rot. Bonds7

About 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide

2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide (PubChem CID 67042651) has the molecular formula C18H15Cl2FN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
PubChem CID67042651
Molecular FormulaC18H15Cl2FN4O3S
Molecular Weight457.31 g/mol
Exact Mass456.02
IUPAC Name2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2cnc(-c3c(Cl)ccc(NS(=O)(=O)CCCF)c3Cl)nc12
InChIInChI=1S/C18H15Cl2FN4O3S/c19-12-5-6-13(25-29(27,28)8-2-7-21)15(20)14(12)18-23-9-10-3-1-4-11(17(22)26)16(10)24-18/h1,3-6,9,25H,2,7-8H2,(H2,22,26)
InChIKeyNUDGNZGQPALGPP-UHFFFAOYSA-N
XLogP3.80
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide (CID 67042651) is 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide is NC(=O)c1cccc2cnc(-c3c(Cl)ccc(NS(=O)(=O)CCCF)c3Cl)nc12.
What is the InChIKey of 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The InChIKey is NUDGNZGQPALGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O3S/c19-12-5-6-13(25-29(27,28)8-2-7-21)15(20)14(12)18-23-9-10-3-1-4-11(17(22)26)16(10)24-18/h1,3-6,9,25H,2,7-8H2,(H2,22,26).
What are the key properties of 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide has a molecular weight of 457.31 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 67042651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).