2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C25H22Cl2N2O5S — CID 175794514

IUPAC2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)OCC(c1ccc3c(c1)N(C(=O)Cc1ccc(Cl)c(Cl)c1)CCC3)O2
InChIInChI=1S/C25H22Cl2N2O5S/c26-19-7-3-15(10-20(19)27)11-25(30)29-9-1-2-16-4-5-17(12-21(16)29)24-14-33-23-13-18(35(28,31)32)6-8-22(23)34-24/h3-8,10,12-13,24H,1-2,9,11,14H2,(H2,28,31,32)
InChIKeyWMBZFUFHESJMMQ-UHFFFAOYSA-N
MW533.43 g/mol
LogP4.68
Rot. Bonds4

About 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 175794514) has the molecular formula C25H22Cl2N2O5S and a molecular weight of 533.43 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound Name2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID175794514
Molecular FormulaC25H22Cl2N2O5S
Molecular Weight533.43 g/mol
Exact Mass532.06
IUPAC Name2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)OCC(c1ccc3c(c1)N(C(=O)Cc1ccc(Cl)c(Cl)c1)CCC3)O2
InChIInChI=1S/C25H22Cl2N2O5S/c26-19-7-3-15(10-20(19)27)11-25(30)29-9-1-2-16-4-5-17(12-21(16)29)24-14-33-23-13-18(35(28,31)32)6-8-22(23)34-24/h3-8,10,12-13,24H,1-2,9,11,14H2,(H2,28,31,32)
InChIKeyWMBZFUFHESJMMQ-UHFFFAOYSA-N
XLogP4.68
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 175794510
4-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 56580624
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-2,3-dihydroindole-6-sulfonamide
CID 86973571
2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 59483796
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17465880
1-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 75457317

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 175794514) is 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is NS(=O)(=O)c1ccc2c(c1)OCC(c1ccc3c(c1)N(C(=O)Cc1ccc(Cl)c(Cl)c1)CCC3)O2.
What is the InChIKey of 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WMBZFUFHESJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5S/c26-19-7-3-15(10-20(19)27)11-25(30)29-9-1-2-16-4-5-17(12-21(16)29)24-14-33-23-13-18(35(28,31)32)6-8-22(23)34-24/h3-8,10,12-13,24H,1-2,9,11,14H2,(H2,28,31,32).
What are the key properties of 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 533.43 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydro-2H-quinolin-7-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 175794514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).