N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide

C25H32N4O4S — CID 118636373

IUPACN-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESC=C/C=C(\C=C/C)C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C25H32N4O4S/c1-5-7-18(8-6-2)24(25(31)29-15-13-20(14-16-29)28(3)4)27-34(32,33)21-10-11-22-19(17-21)9-12-23(30)26-22/h5-12,17,20,24,27H,1,13-16H2,2-4H3,(H,26,30)/b8-6-,18-7+
InChIKeyUQKWJXXQZHEJAD-GGUTUHCVSA-N
MW484.62 g/mol
LogP2.42
Rot. Bonds8

About N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide

N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 118636373) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID118636373
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESC=C/C=C(\C=C/C)C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C25H32N4O4S/c1-5-7-18(8-6-2)24(25(31)29-15-13-20(14-16-29)28(3)4)27-34(32,33)21-10-11-22-19(17-21)9-12-23(30)26-22/h5-12,17,20,24,27H,1,13-16H2,2-4H3,(H,26,30)/b8-6-,18-7+
InChIKeyUQKWJXXQZHEJAD-GGUTUHCVSA-N
XLogP2.42
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide with MolForge

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Related Compounds

N-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-2-oxo-1H-quinoline-6-sulfonamide
CID 22576560
N-[(1R)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 118636174
ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide
CID 143418576
N-cycloheptyl-2-oxo-1H-quinoline-6-sulfonamide
CID 22548526
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 46275060
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 22548598
N-cyclohexyl-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275014
4-methyl-2-[[(2-oxo-1H-quinolin-6-yl)sulfonylamino]methyl]pentanoic acid
CID 120660467
N-(2-methylcyclohexyl)-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275051
N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 22548591
N-(3,5-dimethoxyphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20903559
N-cycloheptyl-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20903556

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide (CID 118636373) is N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide is C=C/C=C(\C=C/C)C(NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is UQKWJXXQZHEJAD-GGUTUHCVSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-5-7-18(8-6-2)24(25(31)29-15-13-20(14-16-29)28(3)4)27-34(32,33)21-10-11-22-19(17-21)9-12-23(30)26-22/h5-12,17,20,24,27H,1,13-16H2,2-4H3,(H,26,30)/b8-6-,18-7+.
What are the key properties of N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide?
N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 484.62 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 118636373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).