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

C22H37N3O4S — CID 140684584

IUPAC4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
SMILESCNS(=O)(=O)C1CCC(C2CCC3C(C2)N(C(=O)C2CC2)C[C@H](C)N3C(C)=O)CC1
InChIInChI=1S/C22H37N3O4S/c1-14-13-24(22(27)17-4-5-17)21-12-18(8-11-20(21)25(14)15(2)26)16-6-9-19(10-7-16)30(28,29)23-3/h14,16-21,23H,4-13H2,1-3H3/t14-,16?,18?,19?,20?,21?/m0/s1
InChIKeySURBKJACXGLEDY-CEFFZDIVSA-N
MW439.62 g/mol
LogP2.12
Rot. Bonds4

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

4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide (PubChem CID 140684584) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 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]-N-methylcyclohexane-1-sulfonamide.

Molecular Properties

Compound Name4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
PubChem CID140684584
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
SMILESCNS(=O)(=O)C1CCC(C2CCC3C(C2)N(C(=O)C2CC2)C[C@H](C)N3C(C)=O)CC1
InChIInChI=1S/C22H37N3O4S/c1-14-13-24(22(27)17-4-5-17)21-12-18(8-11-20(21)25(14)15(2)26)16-6-9-19(10-7-16)30(28,29)23-3/h14,16-21,23H,4-13H2,1-3H3/t14-,16?,18?,19?,20?,21?/m0/s1
InChIKeySURBKJACXGLEDY-CEFFZDIVSA-N
XLogP2.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide with MolForge

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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]-N-methylcyclohexane-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]-N-methylcyclohexane-1-sulfonamide (CID 140684584) is 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-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]-N-methylcyclohexane-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]-N-methylcyclohexane-1-sulfonamide is CNS(=O)(=O)C1CCC(C2CCC3C(C2)N(C(=O)C2CC2)C[C@H](C)N3C(C)=O)CC1.
What is the InChIKey of 4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide?
The InChIKey is SURBKJACXGLEDY-CEFFZDIVSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-14-13-24(22(27)17-4-5-17)21-12-18(8-11-20(21)25(14)15(2)26)16-6-9-19(10-7-16)30(28,29)23-3/h14,16-21,23H,4-13H2,1-3H3/t14-,16?,18?,19?,20?,21?/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]-N-methylcyclohexane-1-sulfonamide?
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide has a molecular weight of 439.62 g/mol, XLogP of 2.12, 4 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]-N-methylcyclohexane-1-sulfonamide is sourced from PubChem (CID 140684584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).