4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide

C21H34FN3O4S — CID 140684626

IUPAC4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide
SMILESCC(=O)N1C2CCC(C3CCC(S(N)(=O)=O)C(F)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C21H34FN3O4S/c1-12-11-24(21(27)14-3-4-14)19-10-16(5-7-18(19)25(12)13(2)26)15-6-8-20(17(22)9-15)30(23,28)29/h12,14-20H,3-11H2,1-2H3,(H2,23,28,29)/t12-,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyHFSZEHUQWKGDOZ-PVFATXLASA-N
MW443.59 g/mol
LogP1.81
Rot. Bonds3

About 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide

4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide (PubChem CID 140684626) has the molecular formula C21H34FN3O4S and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide.

Molecular Properties

Compound Name4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide
PubChem CID140684626
Molecular FormulaC21H34FN3O4S
Molecular Weight443.59 g/mol
Exact Mass443.23
IUPAC Name4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide
SMILESCC(=O)N1C2CCC(C3CCC(S(N)(=O)=O)C(F)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C21H34FN3O4S/c1-12-11-24(21(27)14-3-4-14)19-10-16(5-7-18(19)25(12)13(2)26)15-6-8-20(17(22)9-15)30(23,28)29/h12,14-20H,3-11H2,1-2H3,(H2,23,28,29)/t12-,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyHFSZEHUQWKGDOZ-PVFATXLASA-N
XLogP1.81
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide?
The IUPAC name of 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide (CID 140684626) is 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide.
What is the SMILES notation for 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide?
The canonical SMILES for 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide is CC(=O)N1C2CCC(C3CCC(S(N)(=O)=O)C(F)C3)CC2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide?
The InChIKey is HFSZEHUQWKGDOZ-PVFATXLASA-N. The full InChI is InChI=1S/C21H34FN3O4S/c1-12-11-24(21(27)14-3-4-14)19-10-16(5-7-18(19)25(12)13(2)26)15-6-8-20(17(22)9-15)30(23,28)29/h12,14-20H,3-11H2,1-2H3,(H2,23,28,29)/t12-,15?,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide?
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide has a molecular weight of 443.59 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-2-fluorocyclohexane-1-sulfonamide is sourced from PubChem (CID 140684626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).