N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

C20H16BrN5O2S — CID 121427563

IUPACN-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1
InChIInChI=1S/C20H16BrN5O2S/c1-29(27,28)26-17-7-14(10-22-11-17)13-5-6-19-18(8-13)20(24-12-23-19)25-16-4-2-3-15(21)9-16/h2-12,26H,1H3,(H,23,24,25)
InChIKeyXCGRKDOCOJTWDW-UHFFFAOYSA-N
MW470.35 g/mol
LogP4.57
Rot. Bonds5

About N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 121427563) has the molecular formula C20H16BrN5O2S and a molecular weight of 470.35 g/mol. Its IUPAC name is N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID121427563
Molecular FormulaC20H16BrN5O2S
Molecular Weight470.35 g/mol
Exact Mass469.02
IUPAC NameN-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1
InChIInChI=1S/C20H16BrN5O2S/c1-29(27,28)26-17-7-14(10-22-11-17)13-5-6-19-18(8-13)20(24-12-23-19)25-16-4-2-3-15(21)9-16/h2-12,26H,1H3,(H,23,24,25)
InChIKeyXCGRKDOCOJTWDW-UHFFFAOYSA-N
XLogP4.57
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 121427563) is N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cncc(-c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1.
What is the InChIKey of N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is XCGRKDOCOJTWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2S/c1-29(27,28)26-17-7-14(10-22-11-17)13-5-6-19-18(8-13)20(24-12-23-19)25-16-4-2-3-15(21)9-16/h2-12,26H,1H3,(H,23,24,25).
What are the key properties of N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 470.35 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-bromoanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 121427563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).