1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C19H34N2O4S — CID 140684883

IUPAC1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCOC1CCC(S(=O)(=O)N2C[C@H](C)N(C(C)=O)C3CCCCC32)C(C)C1
InChIInChI=1S/C19H34N2O4S/c1-13-11-16(25-4)9-10-19(13)26(23,24)20-12-14(2)21(15(3)22)18-8-6-5-7-17(18)20/h13-14,16-19H,5-12H2,1-4H3/t13?,14-,16?,17?,18?,19?/m0/s1
InChIKeyFPCHEPKHGJTXCX-LTJPZXNRSA-N
MW386.56 g/mol
LogP2.38
Rot. Bonds3

About 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684883) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684883
Molecular FormulaC19H34N2O4S
Molecular Weight386.56 g/mol
Exact Mass386.22
IUPAC Name1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCOC1CCC(S(=O)(=O)N2C[C@H](C)N(C(C)=O)C3CCCCC32)C(C)C1
InChIInChI=1S/C19H34N2O4S/c1-13-11-16(25-4)9-10-19(13)26(23,24)20-12-14(2)21(15(3)22)18-8-6-5-7-17(18)20/h13-14,16-19H,5-12H2,1-4H3/t13?,14-,16?,17?,18?,19?/m0/s1
InChIKeyFPCHEPKHGJTXCX-LTJPZXNRSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684883) is 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is COC1CCC(S(=O)(=O)N2C[C@H](C)N(C(C)=O)C3CCCCC32)C(C)C1.
What is the InChIKey of 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is FPCHEPKHGJTXCX-LTJPZXNRSA-N. The full InChI is InChI=1S/C19H34N2O4S/c1-13-11-16(25-4)9-10-19(13)26(23,24)20-12-14(2)21(15(3)22)18-8-6-5-7-17(18)20/h13-14,16-19H,5-12H2,1-4H3/t13?,14-,16?,17?,18?,19?/m0/s1.
What are the key properties of 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 386.56 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).