N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C21H18ClN5O3S — CID 121416194

IUPACN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H18ClN5O3S/c1-30-21-19(27-31(2,28)29)9-14(11-23-21)13-6-7-18-17(8-13)20(25-12-24-18)26-16-5-3-4-15(22)10-16/h3-12,27H,1-2H3,(H,24,25,26)
InChIKeyVLEBQGOKWCZWBO-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.47
Rot. Bonds6

About N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 121416194) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID121416194
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H18ClN5O3S/c1-30-21-19(27-31(2,28)29)9-14(11-23-21)13-6-7-18-17(8-13)20(25-12-24-18)26-16-5-3-4-15(22)10-16/h3-12,27H,1-2H3,(H,24,25,26)
InChIKeyVLEBQGOKWCZWBO-UHFFFAOYSA-N
XLogP4.47
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 121416194) is N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is VLEBQGOKWCZWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-30-21-19(27-31(2,28)29)9-14(11-23-21)13-6-7-18-17(8-13)20(25-12-24-18)26-16-5-3-4-15(22)10-16/h3-12,27H,1-2H3,(H,24,25,26).
What are the key properties of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 455.93 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 121416194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).