5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C23H20ClF2N5O4S — CID 156832891

IUPAC5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N[C@@H](C)CO)ncc3c2)c1F
InChIInChI=1S/C23H20ClF2N5O4S/c1-12(11-32)29-23-28-9-14-7-13(3-5-17(14)30-23)20-16(25)4-6-18(21(20)26)31-36(33,34)19-8-15(24)10-27-22(19)35-2/h3-10,12,31-32H,11H2,1-2H3,(H,28,29,30)/t12-/m0/s1
InChIKeyBWBDUNZQVMGEOG-LBPRGKRZSA-N
MW535.96 g/mol
LogP4.23
Rot. Bonds8

About 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 156832891) has the molecular formula C23H20ClF2N5O4S and a molecular weight of 535.96 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID156832891
Molecular FormulaC23H20ClF2N5O4S
Molecular Weight535.96 g/mol
Exact Mass535.09
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N[C@@H](C)CO)ncc3c2)c1F
InChIInChI=1S/C23H20ClF2N5O4S/c1-12(11-32)29-23-28-9-14-7-13(3-5-17(14)30-23)20-16(25)4-6-18(21(20)26)31-36(33,34)19-8-15(24)10-27-22(19)35-2/h3-10,12,31-32H,11H2,1-2H3,(H,28,29,30)/t12-/m0/s1
InChIKeyBWBDUNZQVMGEOG-LBPRGKRZSA-N
XLogP4.23
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 54.23
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-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 156832891) is 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N[C@@H](C)CO)ncc3c2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is BWBDUNZQVMGEOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClF2N5O4S/c1-12(11-32)29-23-28-9-14-7-13(3-5-17(14)30-23)20-16(25)4-6-18(21(20)26)31-36(33,34)19-8-15(24)10-27-22(19)35-2/h3-10,12,31-32H,11H2,1-2H3,(H,28,29,30)/t12-/m0/s1.
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 535.96 g/mol, XLogP of 4.23, 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-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 156832891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).