N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

C27H29N3O3S — CID 42718462

IUPACN-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
SMILESCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29N3O3S/c1-4-5-18-29(34(32,33)23-14-7-6-8-15-23)21(3)26-28-25-17-10-9-16-24(25)27(31)30(26)22-13-11-12-20(2)19-22/h6-17,19,21H,4-5,18H2,1-3H3
InChIKeyDEKWNBIYWUVELB-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.25
Rot. Bonds8

About N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (PubChem CID 42718462) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
PubChem CID42718462
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
SMILESCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29N3O3S/c1-4-5-18-29(34(32,33)23-14-7-6-8-15-23)21(3)26-28-25-17-10-9-16-24(25)27(31)30(26)22-13-11-12-20(2)19-22/h6-17,19,21H,4-5,18H2,1-3H3
InChIKeyDEKWNBIYWUVELB-UHFFFAOYSA-N
XLogP5.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide
CID 42716998
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377
4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
CID 42720845
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylhexanamide
CID 3883776
N-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42719055
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)heptanamide
CID 42719093
2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42719027
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 3392926
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)butanamide
CID 42719085

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (CID 42718462) is N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is CCCCN(C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is DEKWNBIYWUVELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-5-18-29(34(32,33)23-14-7-6-8-15-23)21(3)26-28-25-17-10-9-16-24(25)27(31)30(26)22-13-11-12-20(2)19-22/h6-17,19,21H,4-5,18H2,1-3H3.
What are the key properties of N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 475.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 42718462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).