N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide

C22H18Cl2N4O2S — CID 158691583

IUPACN-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2ncnc3ccc(-c4ccc(Cl)c(NS(C)(=O)=O)c4)cc23)cc1Cl
InChIInChI=1S/C22H18Cl2N4O2S/c1-13-3-6-16(11-19(13)24)27-22-17-9-14(5-8-20(17)25-12-26-22)15-4-7-18(23)21(10-15)28-31(2,29)30/h3-12,28H,1-2H3,(H,25,26,27)
InChIKeyHSTJRQBLCYOPQT-UHFFFAOYSA-N
MW473.39 g/mol
LogP6.03
Rot. Bonds5

About N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide

N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide (PubChem CID 158691583) has the molecular formula C22H18Cl2N4O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide
PubChem CID158691583
Molecular FormulaC22H18Cl2N4O2S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC NameN-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2ncnc3ccc(-c4ccc(Cl)c(NS(C)(=O)=O)c4)cc23)cc1Cl
InChIInChI=1S/C22H18Cl2N4O2S/c1-13-3-6-16(11-19(13)24)27-22-17-9-14(5-8-20(17)25-12-26-22)15-4-7-18(23)21(10-15)28-31(2,29)30/h3-12,28H,1-2H3,(H,25,26,27)
InChIKeyHSTJRQBLCYOPQT-UHFFFAOYSA-N
XLogP6.03
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)
CID 175673715
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 121427590
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
N-[5-(3-chloro-4-methylanilino)-2-pyridinyl]methanesulfonamide
CID 113033646
N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
CID 58998281
6-methyl-N-(4-methylphenyl)quinazolin-4-amine
CID 5328827
N-[2-chloro-5-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164556421
N-(3-chloro-4-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 4288325
N-[5-[5-[(6-bromoquinazolin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methanesulfonamide
CID 121416216
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998066

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide (CID 158691583) is N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide is Cc1ccc(Nc2ncnc3ccc(-c4ccc(Cl)c(NS(C)(=O)=O)c4)cc23)cc1Cl.
What is the InChIKey of N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is HSTJRQBLCYOPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S/c1-13-3-6-16(11-19(13)24)27-22-17-9-14(5-8-20(17)25-12-26-22)15-4-7-18(23)21(10-15)28-31(2,29)30/h3-12,28H,1-2H3,(H,25,26,27).
What are the key properties of N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 473.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 158691583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).