N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide

C26H25F2N5O2S — CID 155391700

IUPACN-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3nc(N[C@H]4CCCNC4)ncc3c2)c(F)c1F
InChIInChI=1S/C26H25F2N5O2S/c27-24-21(9-11-23(25(24)28)33-36(34,35)16-17-5-2-1-3-6-17)18-8-10-22-19(13-18)14-30-26(32-22)31-20-7-4-12-29-15-20/h1-3,5-6,8-11,13-14,20,29,33H,4,7,12,15-16H2,(H,30,31,32)/t20-/m0/s1
InChIKeyVNDXLWIDRQPYLX-FQEVSTJZSA-N
MW509.58 g/mol
LogP4.68
Rot. Bonds7

About N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide

N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 155391700) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID155391700
Molecular FormulaC26H25F2N5O2S
Molecular Weight509.58 g/mol
Exact Mass509.17
IUPAC NameN-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3nc(N[C@H]4CCCNC4)ncc3c2)c(F)c1F
InChIInChI=1S/C26H25F2N5O2S/c27-24-21(9-11-23(25(24)28)33-36(34,35)16-17-5-2-1-3-6-17)18-8-10-22-19(13-18)14-30-26(32-22)31-20-7-4-12-29-15-20/h1-3,5-6,8-11,13-14,20,29,33H,4,7,12,15-16H2,(H,30,31,32)/t20-/m0/s1
InChIKeyVNDXLWIDRQPYLX-FQEVSTJZSA-N
XLogP4.68
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide (CID 155391700) is N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3nc(N[C@H]4CCCNC4)ncc3c2)c(F)c1F.
What is the InChIKey of N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is VNDXLWIDRQPYLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c27-24-21(9-11-23(25(24)28)33-36(34,35)16-17-5-2-1-3-6-17)18-8-10-22-19(13-18)14-30-26(32-22)31-20-7-4-12-29-15-20/h1-3,5-6,8-11,13-14,20,29,33H,4,7,12,15-16H2,(H,30,31,32)/t20-/m0/s1.
What are the key properties of N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 509.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155391700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).