(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

C23H28FN3O4S — CID 92662217

IUPAC(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccc(F)cc3)C(C)C)ccc21
InChIInChI=1S/C23H28FN3O4S/c1-15(2)22(23(29)25-14-17-6-8-19(24)9-7-17)26-32(30,31)20-10-11-21-18(13-20)5-4-12-27(21)16(3)28/h6-11,13,15,22,26H,4-5,12,14H2,1-3H3,(H,25,29)/t22-/m1/s1
InChIKeyGHZCZEDXWSZIQK-JOCHJYFZSA-N
MW461.56 g/mol
LogP2.74
Rot. Bonds7

About (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 92662217) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID92662217
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccc(F)cc3)C(C)C)ccc21
InChIInChI=1S/C23H28FN3O4S/c1-15(2)22(23(29)25-14-17-6-8-19(24)9-7-17)26-32(30,31)20-10-11-21-18(13-20)5-4-12-27(21)16(3)28/h6-11,13,15,22,26H,4-5,12,14H2,1-3H3,(H,25,29)/t22-/m1/s1
InChIKeyGHZCZEDXWSZIQK-JOCHJYFZSA-N
XLogP2.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-3-methylbutanamide
CID 5323111
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
CID 3242464
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 92661445
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92661510
(2S)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 92662222
(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 92662221
1-acetyl-N-[(2R)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 39452518
1-acetyl-N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 25490576
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
CID 92723757
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 5322974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (CID 92662217) is (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccc(F)cc3)C(C)C)ccc21.
What is the InChIKey of (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is GHZCZEDXWSZIQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-15(2)22(23(29)25-14-17-6-8-19(24)9-7-17)26-32(30,31)20-10-11-21-18(13-20)5-4-12-27(21)16(3)28/h6-11,13,15,22,26H,4-5,12,14H2,1-3H3,(H,25,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
(2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 461.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 92662217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).