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

C24H29N5O3S — CID 162653370

IUPAC6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H29N5O3S/c1-19(30)27-12-14-28(15-13-27)23-9-10-24-22(16-23)4-3-11-29(24)33(31,32)26(2)18-21-7-5-20(17-25)6-8-21/h5-10,16H,3-4,11-15,18H2,1-2H3
InChIKeySEJJDSAJLSCRDT-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.36
Rot. Bonds5

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

6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide (PubChem CID 162653370) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide
PubChem CID162653370
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H29N5O3S/c1-19(30)27-12-14-28(15-13-27)23-9-10-24-22(16-23)4-3-11-29(24)33(31,32)26(2)18-21-7-5-20(17-25)6-8-21/h5-10,16H,3-4,11-15,18H2,1-2H3
InChIKeySEJJDSAJLSCRDT-UHFFFAOYSA-N
XLogP2.36
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 162653295
6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 164624817
N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78853351
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
N-[(4-cyanophenyl)methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 39859947
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690
N-benzyl-N-methyl-2,3-dihydroindole-1-sulfonamide
CID 110865657
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone
CID 81215154
2-amino-1-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
CID 96669235
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide (CID 162653370) is 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide is CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide?
The InChIKey is SEJJDSAJLSCRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-19(30)27-12-14-28(15-13-27)23-9-10-24-22(16-23)4-3-11-29(24)33(31,32)26(2)18-21-7-5-20(17-25)6-8-21/h5-10,16H,3-4,11-15,18H2,1-2H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide?
6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide has a molecular weight of 467.60 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-N-[(4-cyanophenyl)methyl]-N-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide is sourced from PubChem (CID 162653370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).