N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide

C21H24ClN5O4S — CID 135886900

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H24ClN5O4S/c1-13(27(4)12-19-24-17-8-6-5-7-15(17)21(29)25-19)20(28)23-14-9-10-16(22)18(11-14)32(30,31)26(2)3/h5-11,13H,12H2,1-4H3,(H,23,28)(H,24,25,29)
InChIKeyXZBYRZSTWJAPIW-UHFFFAOYSA-N
MW477.97 g/mol
LogP2.29
Rot. Bonds7

About N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide (PubChem CID 135886900) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
PubChem CID135886900
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H24ClN5O4S/c1-13(27(4)12-19-24-17-8-6-5-7-15(17)21(29)25-19)20(28)23-14-9-10-16(22)18(11-14)32(30,31)26(2)3/h5-11,13H,12H2,1-4H3,(H,23,28)(H,24,25,29)
InChIKeyXZBYRZSTWJAPIW-UHFFFAOYSA-N
XLogP2.29
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920487
(2S)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920488
2-[benzyl(methyl)amino]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 18093868
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 135898082
N-(2,4-dichlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135462208
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 135952221
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135899797
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135877243
2-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoylamino]thiophene-3-carboxamide
CID 135959612
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135869204
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide (CID 135886900) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide is CC(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide?
The InChIKey is XZBYRZSTWJAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-13(27(4)12-19-24-17-8-6-5-7-15(17)21(29)25-19)20(28)23-14-9-10-16(22)18(11-14)32(30,31)26(2)3/h5-11,13H,12H2,1-4H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide has a molecular weight of 477.97 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide is sourced from PubChem (CID 135886900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).