N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide

C22H23ClN4O2S — CID 68946162

IUPACN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1Cl)C1CC1
InChIInChI=1S/C22H23ClN4O2S/c1-30(28,29)27(18-6-7-18)12-16-10-14(2-8-20(16)23)15-3-9-21-19(11-15)22(25-13-24-21)26-17-4-5-17/h2-3,8-11,13,17-18H,4-7,12H2,1H3,(H,24,25,26)
InChIKeySHPYWJVKAIFPHO-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.45
Rot. Bonds7

About N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide

N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide (PubChem CID 68946162) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide
PubChem CID68946162
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1Cl)C1CC1
InChIInChI=1S/C22H23ClN4O2S/c1-30(28,29)27(18-6-7-18)12-16-10-14(2-8-20(16)23)15-3-9-21-19(11-15)22(25-13-24-21)26-17-4-5-17/h2-3,8-11,13,17-18H,4-7,12H2,1H3,(H,24,25,26)
InChIKeySHPYWJVKAIFPHO-UHFFFAOYSA-N
XLogP4.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide?
The IUPAC name of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide (CID 68946162) is N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide is CS(=O)(=O)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1Cl)C1CC1.
What is the InChIKey of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide?
The InChIKey is SHPYWJVKAIFPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-30(28,29)27(18-6-7-18)12-16-10-14(2-8-20(16)23)15-3-9-21-19(11-15)22(25-13-24-21)26-17-4-5-17/h2-3,8-11,13,17-18H,4-7,12H2,1H3,(H,24,25,26).
What are the key properties of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide?
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 68946162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).