2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H31N3O4S — CID 90418932

IUPAC2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)(C)CC1(O)CCN(C(=O)c2ccc(-c3ccc4cccc(S(N)(=O)=O)c4n3)cc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-25(2,3)17-26(31)13-15-29(16-14-26)24(30)20-9-7-18(8-10-20)21-12-11-19-5-4-6-22(23(19)28-21)34(27,32)33/h4-12,31H,13-17H2,1-3H3,(H2,27,32,33)
InChIKeyLCZNWWBEMPFBRO-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.95
Rot. Bonds4

About 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90418932) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90418932
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)(C)CC1(O)CCN(C(=O)c2ccc(-c3ccc4cccc(S(N)(=O)=O)c4n3)cc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-25(2,3)17-26(31)13-15-29(16-14-26)24(30)20-9-7-18(8-10-20)21-12-11-19-5-4-6-22(23(19)28-21)34(27,32)33/h4-12,31H,13-17H2,1-3H3,(H2,27,32,33)
InChIKeyLCZNWWBEMPFBRO-UHFFFAOYSA-N
XLogP3.95
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 148576431
4-(4-ethyl-4-hydroxypiperidine-1-carbonyl)benzamide
CID 119138253
2-(4-methoxyphenyl)quinoline-8-carboxylic acid
CID 125495985
azepan-1-yl-[4-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]phenyl]methanone
CID 125439003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90418932) is 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(C)(C)CC1(O)CCN(C(=O)c2ccc(-c3ccc4cccc(S(N)(=O)=O)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LCZNWWBEMPFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-25(2,3)17-26(31)13-15-29(16-14-26)24(30)20-9-7-18(8-10-20)21-12-11-19-5-4-6-22(23(19)28-21)34(27,32)33/h4-12,31H,13-17H2,1-3H3,(H2,27,32,33).
What are the key properties of 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 481.62 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90418932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).