N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide

C31H31N3O4S — CID 42721486

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide
SMILESCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H31N3O4S/c1-4-21-33(39(36,37)29-16-10-12-23-11-6-7-13-26(23)29)22(3)30-32-28-15-9-8-14-27(28)31(35)34(30)24-17-19-25(20-18-24)38-5-2/h6-20,22H,4-5,21H2,1-3H3
InChIKeyLFYKMKLIRDPTJF-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.10
Rot. Bonds9

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide (PubChem CID 42721486) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide
PubChem CID42721486
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide
SMILESCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H31N3O4S/c1-4-21-33(39(36,37)29-16-10-12-23-11-6-7-13-26(23)29)22(3)30-32-28-15-9-8-14-27(28)31(35)34(30)24-17-19-25(20-18-24)38-5-2/h6-20,22H,4-5,21H2,1-3H3
InChIKeyLFYKMKLIRDPTJF-UHFFFAOYSA-N
XLogP6.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide
CID 42716998
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42721655
(E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 6298268
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 42721452
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)heptanamide
CID 42721462
3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42721335
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718462

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide (CID 42721486) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide is CCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide?
The InChIKey is LFYKMKLIRDPTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-4-21-33(39(36,37)29-16-10-12-23-11-6-7-13-26(23)29)22(3)30-32-28-15-9-8-14-27(28)31(35)34(30)24-17-19-25(20-18-24)38-5-2/h6-20,22H,4-5,21H2,1-3H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide has a molecular weight of 541.67 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide is sourced from PubChem (CID 42721486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).