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N8S

C26H20ClF2N7O3S — CID 155899127

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3F)c2F)c2ncnc(N)c2c1
InChIInChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32)
InChIKeySLZQHMNLJFHHQH-UHFFFAOYSA-N
MW584.01 g/mol
LogP4.91
Rot. Bonds6

About N8S

N8S (PubChem CID 155899127) has the molecular formula C26H20ClF2N7O3S and a molecular weight of 584.01 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound NameN8S
PubChem CID155899127
Molecular FormulaC26H20ClF2N7O3S
Molecular Weight584.01 g/mol
Exact Mass583.10
IUPAC Name4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3F)c2F)c2ncnc(N)c2c1
InChIInChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32)
InChIKeySLZQHMNLJFHHQH-UHFFFAOYSA-N
XLogP4.91
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.01
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N8S?
The IUPAC name of N8S (CID 155899127) is 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.
What is the SMILES notation for N8S?
The canonical SMILES for N8S is Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3F)c2F)c2ncnc(N)c2c1.
What is the InChIKey of N8S?
The InChIKey is SLZQHMNLJFHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32).
What are the key properties of N8S?
N8S has a molecular weight of 584.01 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N8S is sourced from PubChem (CID 155899127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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