N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide

C23H28ClN3O4S — CID 135410755

IUPACN-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide
SMILESCCCCCCN(C(C)c1nc2cc(Cl)ccc2c(=O)[nH]1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-4-5-6-7-14-27(32(29,30)19-11-9-18(31-3)10-12-19)16(2)22-25-21-15-17(24)8-13-20(21)23(28)26-22/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,28)
InChIKeyBNBRLPWIHCPMBS-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.92
Rot. Bonds10

About N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide

N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide (PubChem CID 135410755) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide
PubChem CID135410755
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC NameN-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide
SMILESCCCCCCN(C(C)c1nc2cc(Cl)ccc2c(=O)[nH]1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-4-5-6-7-14-27(32(29,30)19-11-9-18(31-3)10-12-19)16(2)22-25-21-15-17(24)8-13-20(21)23(28)26-22/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,28)
InChIKeyBNBRLPWIHCPMBS-UHFFFAOYSA-N
XLogP4.92
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium
CID 135622591
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 42720468
N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 80672135
4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 5106854
(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
CID 98128320
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
CID 42657545
2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid
CID 136918100
4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66689326
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135517988
2-amino-4-chloro-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63401799
N-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-N-propylbenzenesulfonamide
CID 42713962

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide (CID 135410755) is N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide is CCCCCCN(C(C)c1nc2cc(Cl)ccc2c(=O)[nH]1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide?
The InChIKey is BNBRLPWIHCPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-4-5-6-7-14-27(32(29,30)19-11-9-18(31-3)10-12-19)16(2)22-25-21-15-17(24)8-13-20(21)23(28)26-22/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,28).
What are the key properties of N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide?
N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide has a molecular weight of 478.01 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-N-hexyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 135410755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).