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

C22H20ClN5O5S2 — CID 121416196

IUPACN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C22H20ClN5O5S2/c1-33-22-20(28(34(2,29)30)35(3,31)32)10-15(12-24-22)14-7-8-19-18(9-14)21(26-13-25-19)27-17-6-4-5-16(23)11-17/h4-13H,1-3H3,(H,25,26,27)
InChIKeyLQCOWROQGVNRNM-UHFFFAOYSA-N
MW534.02 g/mol
LogP3.82
Rot. Bonds7

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

N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 121416196) has the molecular formula C22H20ClN5O5S2 and a molecular weight of 534.02 g/mol. Its IUPAC name is N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide
PubChem CID121416196
Molecular FormulaC22H20ClN5O5S2
Molecular Weight534.02 g/mol
Exact Mass533.06
IUPAC NameN-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C22H20ClN5O5S2/c1-33-22-20(28(34(2,29)30)35(3,31)32)10-15(12-24-22)14-7-8-19-18(9-14)21(26-13-25-19)27-17-6-4-5-16(23)11-17/h4-13H,1-3H3,(H,25,26,27)
InChIKeyLQCOWROQGVNRNM-UHFFFAOYSA-N
XLogP3.82
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide (CID 121416196) is N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide is COc1ncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is LQCOWROQGVNRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O5S2/c1-33-22-20(28(34(2,29)30)35(3,31)32)10-15(12-24-22)14-7-8-19-18(9-14)21(26-13-25-19)27-17-6-4-5-16(23)11-17/h4-13H,1-3H3,(H,25,26,27).
What are the key properties of N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide?
N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 534.02 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-chloroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 121416196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).