N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide

C29H33N3O4S — CID 42722554

IUPACN-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCCOc1ccccc1-n1c(C(C)N(CCC(C)C)S(=O)(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C29H33N3O4S/c1-5-36-27-18-12-11-17-26(27)32-28(30-25-16-10-9-15-24(25)29(32)33)22(4)31(20-19-21(2)3)37(34,35)23-13-7-6-8-14-23/h6-18,21-22H,5,19-20H2,1-4H3
InChIKeyFYNYJIKTSNQPOH-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.58
Rot. Bonds10

About N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide

N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 42722554) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
PubChem CID42722554
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCCOc1ccccc1-n1c(C(C)N(CCC(C)C)S(=O)(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C29H33N3O4S/c1-5-36-27-18-12-11-17-26(27)32-28(30-25-16-10-9-15-24(25)29(32)33)22(4)31(20-19-21(2)3)37(34,35)23-13-7-6-8-14-23/h6-18,21-22H,5,19-20H2,1-4H3
InChIKeyFYNYJIKTSNQPOH-UHFFFAOYSA-N
XLogP5.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 3392926
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
CID 4316096
N-butyl-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42722498
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzamide
CID 11633288
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42722529
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 1055194
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-2,2-diphenylacetamide
CID 42722470
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-2,2-diphenylacetamide
CID 42722539
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylcyclobutanecarboxamide
CID 42722454
4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
4-methoxy-N-(2-methylpropyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715475
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide (CID 42722554) is N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide is CCOc1ccccc1-n1c(C(C)N(CCC(C)C)S(=O)(=O)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is FYNYJIKTSNQPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-5-36-27-18-12-11-17-26(27)32-28(30-25-16-10-9-15-24(25)29(32)33)22(4)31(20-19-21(2)3)37(34,35)23-13-7-6-8-14-23/h6-18,21-22H,5,19-20H2,1-4H3.
What are the key properties of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 519.67 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 42722554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).