N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

C23H27N5O4S — CID 55447787

IUPACN,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C23H27N5O4S/c1-3-26(4-2)33(31,32)18-11-12-21-17(16-18)8-7-14-27(21)22(29)13-15-28-23(30)19-9-5-6-10-20(19)24-25-28/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3
InChIKeyBBSWECMLRUEEGQ-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.19
Rot. Bonds7

About N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 55447787) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID55447787
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C23H27N5O4S/c1-3-26(4-2)33(31,32)18-11-12-21-17(16-18)8-7-14-27(21)22(29)13-15-28-23(30)19-9-5-6-10-20(19)24-25-28/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3
InChIKeyBBSWECMLRUEEGQ-UHFFFAOYSA-N
XLogP2.19
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[6-(diethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-3-phenylurea
CID 55435420
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 34811273
1-[2-(2-ethoxyphenoxy)acetyl]-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435322
3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 51262022
1-[2-(2-chlorophenoxy)acetyl]-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435199
N,N-diethyl-1-[2-(1-phenylpyrazol-4-yl)acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55513326
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449489
1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 82021448
N,N-diethyl-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438614
N,N-diethyl-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55513246
N,N-diethyl-1-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438514

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 55447787) is N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is BBSWECMLRUEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-3-26(4-2)33(31,32)18-11-12-21-17(16-18)8-7-14-27(21)22(29)13-15-28-23(30)19-9-5-6-10-20(19)24-25-28/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3.
What are the key properties of N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 469.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 55447787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).