N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide

C20H20ClF2N5O3S — CID 166885112

IUPACN-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
SMILESCn1cnc2ccc(Nc3c(F)ccc(NS(=O)(=O)N4CCCCC4)c3Cl)c(F)c2c1=O
InChIInChI=1S/C20H20ClF2N5O3S/c1-27-11-24-13-7-8-15(18(23)16(13)20(27)29)25-19-12(22)5-6-14(17(19)21)26-32(30,31)28-9-3-2-4-10-28/h5-8,11,25-26H,2-4,9-10H2,1H3
InChIKeyCSDRSJMFODJXRR-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.75
Rot. Bonds5

About N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide

N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide (PubChem CID 166885112) has the molecular formula C20H20ClF2N5O3S and a molecular weight of 483.93 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
PubChem CID166885112
Molecular FormulaC20H20ClF2N5O3S
Molecular Weight483.93 g/mol
Exact Mass483.09
IUPAC NameN-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
SMILESCn1cnc2ccc(Nc3c(F)ccc(NS(=O)(=O)N4CCCCC4)c3Cl)c(F)c2c1=O
InChIInChI=1S/C20H20ClF2N5O3S/c1-27-11-24-13-7-8-15(18(23)16(13)20(27)29)25-19-12(22)5-6-14(17(19)21)26-32(30,31)28-9-3-2-4-10-28/h5-8,11,25-26H,2-4,9-10H2,1H3
InChIKeyCSDRSJMFODJXRR-UHFFFAOYSA-N
XLogP3.75
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide?
The IUPAC name of N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide (CID 166885112) is N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide?
The canonical SMILES for N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide is Cn1cnc2ccc(Nc3c(F)ccc(NS(=O)(=O)N4CCCCC4)c3Cl)c(F)c2c1=O.
What is the InChIKey of N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide?
The InChIKey is CSDRSJMFODJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O3S/c1-27-11-24-13-7-8-15(18(23)16(13)20(27)29)25-19-12(22)5-6-14(17(19)21)26-32(30,31)28-9-3-2-4-10-28/h5-8,11,25-26H,2-4,9-10H2,1H3.
What are the key properties of N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide?
N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide has a molecular weight of 483.93 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 166885112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).