N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

C23H38N2O4S — CID 167208245

IUPACN-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H38N2O4S/c1-6-30(27,28)24-20-14-11-18-10-7-16(2)22(26)25(18)21(20)15-29-19-12-8-17(9-13-19)23(3,4)5/h7,10,17,19-21,24H,6,8-9,11-15H2,1-5H3
InChIKeySUMQZNZIVKLPTR-UHFFFAOYSA-N
MW438.63 g/mol
LogP3.57
Rot. Bonds6

About N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (PubChem CID 167208245) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
PubChem CID167208245
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC NameN-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H38N2O4S/c1-6-30(27,28)24-20-14-11-18-10-7-16(2)22(26)25(18)21(20)15-29-19-12-8-17(9-13-19)23(3,4)5/h7,10,17,19-21,24H,6,8-9,11-15H2,1-5H3
InChIKeySUMQZNZIVKLPTR-UHFFFAOYSA-N
XLogP3.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387787
N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387781
N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387826
N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 175858786
N-[7-methyl-6-oxo-4-[(4-propoxycyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208341
3-(dimethylsulfamoylamino)-7-methyl-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizine
CID 167208657
ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
CID 165387789
N-[7-methyl-4-[[4-(2-methylcyclopropyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]cyclopropanesulfonamide
CID 167208546
N-[6-oxo-4-[(4-phenylcyclohexyl)oxymethyl]-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 167344799
7-hydroxy-3-methyl-6-[(4-methylcyclohexyl)oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 175817683
4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-2,4-dihydro-1H-quinolizine-3,6-dione
CID 156745773
N-[7-cyclopropyl-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208393

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The IUPAC name of N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (CID 167208245) is N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The InChIKey is SUMQZNZIVKLPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-6-30(27,28)24-20-14-11-18-10-7-16(2)22(26)25(18)21(20)15-29-19-12-8-17(9-13-19)23(3,4)5/h7,10,17,19-21,24H,6,8-9,11-15H2,1-5H3.
What are the key properties of N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide has a molecular weight of 438.63 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is sourced from PubChem (CID 167208245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).