5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C22H18ClF2N5O4S — CID 156833099

IUPAC5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NCCO)ncc3c2)c1F
InChIInChI=1S/C22H18ClF2N5O4S/c1-34-21-18(9-14(23)11-27-21)35(32,33)30-17-5-3-15(24)19(20(17)25)12-2-4-16-13(8-12)10-28-22(29-16)26-6-7-31/h2-5,8-11,30-31H,6-7H2,1H3,(H,26,28,29)
InChIKeyXLZKHNWWQIKRES-UHFFFAOYSA-N
MW521.93 g/mol
LogP3.84
Rot. Bonds8

About 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 156833099) has the molecular formula C22H18ClF2N5O4S and a molecular weight of 521.93 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID156833099
Molecular FormulaC22H18ClF2N5O4S
Molecular Weight521.93 g/mol
Exact Mass521.07
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NCCO)ncc3c2)c1F
InChIInChI=1S/C22H18ClF2N5O4S/c1-34-21-18(9-14(23)11-27-21)35(32,33)30-17-5-3-15(24)19(20(17)25)12-2-4-16-13(8-12)10-28-22(29-16)26-6-7-31/h2-5,8-11,30-31H,6-7H2,1H3,(H,26,28,29)
InChIKeyXLZKHNWWQIKRES-UHFFFAOYSA-N
XLogP3.84
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 156833099) is 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NCCO)ncc3c2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is XLZKHNWWQIKRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4S/c1-34-21-18(9-14(23)11-27-21)35(32,33)30-17-5-3-15(24)19(20(17)25)12-2-4-16-13(8-12)10-28-22(29-16)26-6-7-31/h2-5,8-11,30-31H,6-7H2,1H3,(H,26,28,29).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 521.93 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 156833099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).