N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide

C31H31N3O3S — CID 66689273

IUPACN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide
SMILESCc1ccc(-n2c(C(C)N(C)S(=O)(=O)CCc3cccc4ccccc34)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C31H31N3O3S/c1-21-16-17-29(22(2)20-21)34-30(32-28-15-8-7-14-27(28)31(34)35)23(3)33(4)38(36,37)19-18-25-12-9-11-24-10-5-6-13-26(24)25/h5-17,20,23H,18-19H2,1-4H3
InChIKeyJRJABNMHCMWIJR-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.72
Rot. Bonds7

About N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide

N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide (PubChem CID 66689273) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide
PubChem CID66689273
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide
SMILESCc1ccc(-n2c(C(C)N(C)S(=O)(=O)CCc3cccc4ccccc34)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C31H31N3O3S/c1-21-16-17-29(22(2)20-21)34-30(32-28-15-8-7-14-27(28)31(34)35)23(3)33(4)38(36,37)19-18-25-12-9-11-24-10-5-6-13-26(24)25/h5-17,20,23H,18-19H2,1-4H3
InChIKeyJRJABNMHCMWIJR-UHFFFAOYSA-N
XLogP5.72
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66690117
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenylethenesulfonamide
CID 66690789
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42720157
N-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7236971
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42720184
N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42720540
4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720229
3-(2,4-dimethylphenyl)-2-[1-(methylamino)propyl]quinazolin-4-one
CID 42711270
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42720522
benzyl-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]azanium
CID 7326981

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide?
The IUPAC name of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide (CID 66689273) is N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide.
What is the SMILES notation for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide?
The canonical SMILES for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide is Cc1ccc(-n2c(C(C)N(C)S(=O)(=O)CCc3cccc4ccccc34)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide?
The InChIKey is JRJABNMHCMWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-21-16-17-29(22(2)20-21)34-30(32-28-15-8-7-14-27(28)31(34)35)23(3)33(4)38(36,37)19-18-25-12-9-11-24-10-5-6-13-26(24)25/h5-17,20,23H,18-19H2,1-4H3.
What are the key properties of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide?
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide has a molecular weight of 525.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-naphthalen-1-ylethanesulfonamide is sourced from PubChem (CID 66689273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).