2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C25H23ClFN5O3S — CID 155129840

IUPAC2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNCC1CC(n2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5Cl)c4)cc3c2=O)C1
InChIInChI=1S/C25H23ClFN5O3S/c1-28-11-15-6-20(7-15)32-14-30-23-4-2-16(9-21(23)25(32)33)17-8-19(13-29-12-17)31-36(34,35)24-5-3-18(27)10-22(24)26/h2-5,8-10,12-15,20,28,31H,6-7,11H2,1H3
InChIKeyARAHIWZRYIMUHM-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.22
Rot. Bonds7

About 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 155129840) has the molecular formula C25H23ClFN5O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID155129840
Molecular FormulaC25H23ClFN5O3S
Molecular Weight528.01 g/mol
Exact Mass527.12
IUPAC Name2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNCC1CC(n2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5Cl)c4)cc3c2=O)C1
InChIInChI=1S/C25H23ClFN5O3S/c1-28-11-15-6-20(7-15)32-14-30-23-4-2-16(9-21(23)25(32)33)17-8-19(13-29-12-17)31-36(34,35)24-5-3-18(27)10-22(24)26/h2-5,8-10,12-15,20,28,31H,6-7,11H2,1H3
InChIKeyARAHIWZRYIMUHM-UHFFFAOYSA-N
XLogP4.22
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 155129840) is 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is CNCC1CC(n2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5Cl)c4)cc3c2=O)C1.
What is the InChIKey of 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ARAHIWZRYIMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S/c1-28-11-15-6-20(7-15)32-14-30-23-4-2-16(9-21(23)25(32)33)17-8-19(13-29-12-17)31-36(34,35)24-5-3-18(27)10-22(24)26/h2-5,8-10,12-15,20,28,31H,6-7,11H2,1H3.
What are the key properties of 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 528.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[5-[3-[3-(methylaminomethyl)cyclobutyl]-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 155129840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).