1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide

C25H31N5O3S — CID 31000690

IUPAC1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H31N5O3S/c1-27(2)34(32,33)23-9-10-24-22(16-23)4-3-11-30(24)25(31)19-29-14-12-28(13-15-29)18-21-7-5-20(17-26)6-8-21/h5-10,16H,3-4,11-15,18-19H2,1-2H3
InChIKeyXZTWJKMJCJEQCI-UHFFFAOYSA-N
MW481.62 g/mol
LogP1.91
Rot. Bonds6

About 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide

1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 31000690) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID31000690
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H31N5O3S/c1-27(2)34(32,33)23-9-10-24-22(16-23)4-3-11-30(24)25(31)19-29-14-12-28(13-15-29)18-21-7-5-20(17-26)6-8-21/h5-10,16H,3-4,11-15,18-19H2,1-2H3
InChIKeyXZTWJKMJCJEQCI-UHFFFAOYSA-N
XLogP1.91
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide with MolForge

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Related Compounds

3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
CID 55368190
1-[2-[3-(diethylamino)pyrrolidin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 166216813
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24561320
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 55759920
1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 26964087
1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24682263
1-(cyclopentanecarbonyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17446578
(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24561110
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55470677
N,N-dimethyl-1-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24528086
1-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24528092

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 31000690) is 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is XZTWJKMJCJEQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-27(2)34(32,33)23-9-10-24-22(16-23)4-3-11-30(24)25(31)19-29-14-12-28(13-15-29)18-21-7-5-20(17-26)6-8-21/h5-10,16H,3-4,11-15,18-19H2,1-2H3.
What are the key properties of 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 481.62 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 31000690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).