N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide

C29H30FN3O4S — CID 146582408

IUPACN-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
SMILESC=C/C(=C\C=C(/C)NS(=O)(=O)c1cccc2cccnc12)C(=O)N1CCC(O)(c2ccc(F)cc2C)CC1
InChIInChI=1S/C29H30FN3O4S/c1-4-22(28(34)33-17-14-29(35,15-18-33)25-13-12-24(30)19-20(25)2)11-10-21(3)32-38(36,37)26-9-5-7-23-8-6-16-31-27(23)26/h4-13,16,19,32,35H,1,14-15,17-18H2,2-3H3/b21-10+,22-11+
InChIKeyAQFWKGDJXBFOFC-OIEABDAFSA-N
MW535.64 g/mol
LogP4.49
Rot. Bonds7

About N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide

N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide (PubChem CID 146582408) has the molecular formula C29H30FN3O4S and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
PubChem CID146582408
Molecular FormulaC29H30FN3O4S
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC NameN-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
SMILESC=C/C(=C\C=C(/C)NS(=O)(=O)c1cccc2cccnc12)C(=O)N1CCC(O)(c2ccc(F)cc2C)CC1
InChIInChI=1S/C29H30FN3O4S/c1-4-22(28(34)33-17-14-29(35,15-18-33)25-13-12-24(30)19-20(25)2)11-10-21(3)32-38(36,37)26-9-5-7-23-8-6-16-31-27(23)26/h4-13,16,19,32,35H,1,14-15,17-18H2,2-3H3/b21-10+,22-11+
InChIKeyAQFWKGDJXBFOFC-OIEABDAFSA-N
XLogP4.49
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
CID 121290785
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide
CID 90447694
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
5-fluoro-2-(quinolin-8-ylsulfonylamino)benzoic acid
CID 22398672
(5-fluoro-2-methylphenyl)-quinolin-8-ylsulfonylazanide
CID 5176779
N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide
CID 90447758
N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404548
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
N-(2,5-difluorophenyl)quinoline-8-sulfonamide
CID 22773481
N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404549
1-(quinolin-8-ylsulfonylamino)cyclopentane-1-carboxylic acid
CID 71246696

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide (CID 146582408) is N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide is C=C/C(=C\C=C(/C)NS(=O)(=O)c1cccc2cccnc12)C(=O)N1CCC(O)(c2ccc(F)cc2C)CC1.
What is the InChIKey of N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?
The InChIKey is AQFWKGDJXBFOFC-OIEABDAFSA-N. The full InChI is InChI=1S/C29H30FN3O4S/c1-4-22(28(34)33-17-14-29(35,15-18-33)25-13-12-24(30)19-20(25)2)11-10-21(3)32-38(36,37)26-9-5-7-23-8-6-16-31-27(23)26/h4-13,16,19,32,35H,1,14-15,17-18H2,2-3H3/b21-10+,22-11+.
What are the key properties of N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?
N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide has a molecular weight of 535.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 146582408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).