N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide

C23H34N2O4S — CID 41010727

IUPACN-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)CC2)cc1
InChIInChI=1S/C23H34N2O4S/c1-17-5-11-21(12-6-17)30(28,29)24-20-9-7-18(8-10-20)22(26)25-15-14-23(27)13-3-2-4-19(23)16-25/h5-6,11-12,18-20,24,27H,2-4,7-10,13-16H2,1H3/t18?,19-,20?,23+/m0/s1
InChIKeyLRVIFVMVFGRBHO-VOIIDZAXSA-N
MW434.60 g/mol
LogP2.99
Rot. Bonds4

About N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide

N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 41010727) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID41010727
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC NameN-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)CC2)cc1
InChIInChI=1S/C23H34N2O4S/c1-17-5-11-21(12-6-17)30(28,29)24-20-9-7-18(8-10-20)22(26)25-15-14-23(27)13-3-2-4-19(23)16-25/h5-6,11-12,18-20,24,27H,2-4,7-10,13-16H2,1H3/t18?,19-,20?,23+/m0/s1
InChIKeyLRVIFVMVFGRBHO-VOIIDZAXSA-N
XLogP2.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 97265341
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 7011417
N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 7001749
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 127470965
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823745
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone
CID 81097493
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-(cyclopropylsulfamoyl)benzamide
CID 46540127
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114826243
4-methyl-N-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 94091179

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide (CID 41010727) is N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCC(C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)CC2)cc1.
What is the InChIKey of N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is LRVIFVMVFGRBHO-VOIIDZAXSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-17-5-11-21(12-6-17)30(28,29)24-20-9-7-18(8-10-20)22(26)25-15-14-23(27)13-3-2-4-19(23)16-25/h5-6,11-12,18-20,24,27H,2-4,7-10,13-16H2,1H3/t18?,19-,20?,23+/m0/s1.
What are the key properties of N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide?
N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 434.60 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 41010727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).