2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C21H31N3O4S — CID 11931060

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H31N3O4S/c25-21(16-23-11-3-5-17-4-1-2-6-20(17)23)22-18-7-9-19(10-8-18)29(26,27)24-12-14-28-15-13-24/h7-10,17,20H,1-6,11-16H2,(H,22,25)/t17-,20+/m1/s1
InChIKeyQXSHIHHBHQSYMF-XLIONFOSSA-N
MW421.56 g/mol
LogP2.30
Rot. Bonds5

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 11931060) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID11931060
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H31N3O4S/c25-21(16-23-11-3-5-17-4-1-2-6-20(17)23)22-18-7-9-19(10-8-18)29(26,27)24-12-14-28-15-13-24/h7-10,17,20H,1-6,11-16H2,(H,22,25)/t17-,20+/m1/s1
InChIKeyQXSHIHHBHQSYMF-XLIONFOSSA-N
XLogP2.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 11931064
2-(4-methylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1152713
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 11931048
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 24534120
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-morpholin-4-ylacetamide
CID 1071220
N,N'-bis(4-morpholin-4-ylsulfonylphenyl)decanediamide
CID 17080112
2-(3,5-dimethylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4278623

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 11931060) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is QXSHIHHBHQSYMF-XLIONFOSSA-N. The full InChI is InChI=1S/C21H31N3O4S/c25-21(16-23-11-3-5-17-4-1-2-6-20(17)23)22-18-7-9-19(10-8-18)29(26,27)24-12-14-28-15-13-24/h7-10,17,20H,1-6,11-16H2,(H,22,25)/t17-,20+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 421.56 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 11931060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).