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

C18H17ClFN5O3S — CID 57343054

IUPAC4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3c(N)ncnc23)c1F
InChIInChI=1S/C18H17ClFN5O3S/c1-2-8-29(27,28)25-13-7-6-12(19)16(14(13)20)24-18(26)11-5-3-4-10-15(11)22-9-23-17(10)21/h3-7,9,25H,2,8H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyMJJWZJINJGYJSU-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.41
Rot. Bonds6

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

4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide (PubChem CID 57343054) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide
PubChem CID57343054
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC Name4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3c(N)ncnc23)c1F
InChIInChI=1S/C18H17ClFN5O3S/c1-2-8-29(27,28)25-13-7-6-12(19)16(14(13)20)24-18(26)11-5-3-4-10-15(11)22-9-23-17(10)21/h3-7,9,25H,2,8H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyMJJWZJINJGYJSU-UHFFFAOYSA-N
XLogP3.41
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.41
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-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide (CID 57343054) is 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide is CCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3c(N)ncnc23)c1F.
What is the InChIKey of 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The InChIKey is MJJWZJINJGYJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-2-8-29(27,28)25-13-7-6-12(19)16(14(13)20)24-18(26)11-5-3-4-10-15(11)22-9-23-17(10)21/h3-7,9,25H,2,8H2,1H3,(H,24,26)(H2,21,22,23).
What are the key properties of 4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide?
4-amino-N-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide has a molecular weight of 437.88 g/mol, XLogP of 3.41, 6 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-(propylsulfonylamino)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 57343054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).