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

C23H20ClN5O3S — CID 121416389

IUPACN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C23H20ClN5O3S/c1-32-23-21(29-33(30,31)18-6-7-18)10-15(12-25-23)14-5-8-20-19(9-14)22(27-13-26-20)28-17-4-2-3-16(24)11-17/h2-5,8-13,18,29H,6-7H2,1H3,(H,26,27,28)
InChIKeyIGJYJJQERGFEIJ-UHFFFAOYSA-N
MW481.97 g/mol
LogP5.00
Rot. Bonds7

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

N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 121416389) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
PubChem CID121416389
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC NameN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C23H20ClN5O3S/c1-32-23-21(29-33(30,31)18-6-7-18)10-15(12-25-23)14-5-8-20-19(9-14)22(27-13-26-20)28-17-4-2-3-16(24)11-17/h2-5,8-13,18,29H,6-7H2,1H3,(H,26,27,28)
InChIKeyIGJYJJQERGFEIJ-UHFFFAOYSA-N
XLogP5.00
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.97
LogP ≤ 55.00
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]cyclopropanesulfonamide?
The IUPAC name of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (CID 121416389) is N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide is COc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The InChIKey is IGJYJJQERGFEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-32-23-21(29-33(30,31)18-6-7-18)10-15(12-25-23)14-5-8-20-19(9-14)22(27-13-26-20)28-17-4-2-3-16(24)11-17/h2-5,8-13,18,29H,6-7H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide has a molecular weight of 481.97 g/mol, XLogP of 5.00, 7 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]cyclopropanesulfonamide is sourced from PubChem (CID 121416389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).