4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide

C18H16ClF2N5O3S — CID 57343055

IUPAC4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12
InChIInChI=1S/C18H16ClF2N5O3S/c19-12-5-6-13(26-30(28,29)8-2-7-20)14(21)16(12)25-18(27)11-4-1-3-10-15(11)23-9-24-17(10)22/h1,3-6,9,26H,2,7-8H2,(H,25,27)(H2,22,23,24)
InChIKeyYECBZSLANLTEOA-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.36
Rot. Bonds7

About 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide

4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide (PubChem CID 57343055) has the molecular formula C18H16ClF2N5O3S and a molecular weight of 455.87 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
PubChem CID57343055
Molecular FormulaC18H16ClF2N5O3S
Molecular Weight455.87 g/mol
Exact Mass455.06
IUPAC Name4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12
InChIInChI=1S/C18H16ClF2N5O3S/c19-12-5-6-13(26-30(28,29)8-2-7-20)14(21)16(12)25-18(27)11-4-1-3-10-15(11)23-9-24-17(10)22/h1,3-6,9,26H,2,7-8H2,(H,25,27)(H2,22,23,24)
InChIKeyYECBZSLANLTEOA-UHFFFAOYSA-N
XLogP3.36
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide (CID 57343055) is 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide is Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12.
What is the InChIKey of 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The InChIKey is YECBZSLANLTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O3S/c19-12-5-6-13(26-30(28,29)8-2-7-20)14(21)16(12)25-18(27)11-4-1-3-10-15(11)23-9-24-17(10)22/h1,3-6,9,26H,2,7-8H2,(H,25,27)(H2,22,23,24).
What are the key properties of 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide?
4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide has a molecular weight of 455.87 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 57343055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).