(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide

C23H34N2O4S — CID 58497726

IUPAC(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc(S(N)(=O)=O)ccc4C[C@H]2C3(C)C)CC1
InChIInChI=1S/C23H34N2O4S/c1-22(2)20-13-16-7-10-18(30(24,27)28)14-19(16)23(22,3)11-12-25(20)21(26)15-5-8-17(29-4)9-6-15/h7,10,14-15,17,20H,5-6,8-9,11-13H2,1-4H3,(H2,24,27,28)/t15?,17?,20-,23-/m0/s1
InChIKeyUERBTZGTYOSMHS-RIYPLTIVSA-N
MW434.60 g/mol
LogP2.98
Rot. Bonds3

About (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide

(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide (PubChem CID 58497726) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide.

Molecular Properties

Compound Name(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
PubChem CID58497726
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc(S(N)(=O)=O)ccc4C[C@H]2C3(C)C)CC1
InChIInChI=1S/C23H34N2O4S/c1-22(2)20-13-16-7-10-18(30(24,27)28)14-19(16)23(22,3)11-12-25(20)21(26)15-5-8-17(29-4)9-6-15/h7,10,14-15,17,20H,5-6,8-9,11-13H2,1-4H3,(H2,24,27,28)/t15?,17?,20-,23-/m0/s1
InChIKeyUERBTZGTYOSMHS-RIYPLTIVSA-N
XLogP2.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide with MolForge

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Related Compounds

(4-methoxycyclohexyl)-[(1S,9S)-1,13,13-trimethyl-4-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497727
(4-methoxycyclohexyl)-[(1S,12R)-1,5,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone
CID 66985326
ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate
CID 143893050
(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
CID 58123559
4-[(1S,9S)-5-tert-butyl-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxamide
CID 58497677
[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 143893005
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
CID 154380759
2-bicyclo[2.2.2]octanyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666319
2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497877
N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
CID 70666522

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide?
The IUPAC name of (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide (CID 58497726) is (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide.
What is the SMILES notation for (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide?
The canonical SMILES for (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide is COC1CCC(C(=O)N2CC[C@@]3(C)c4cc(S(N)(=O)=O)ccc4C[C@H]2C3(C)C)CC1.
What is the InChIKey of (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide?
The InChIKey is UERBTZGTYOSMHS-RIYPLTIVSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-22(2)20-13-16-7-10-18(30(24,27)28)14-19(16)23(22,3)11-12-25(20)21(26)15-5-8-17(29-4)9-6-15/h7,10,14-15,17,20H,5-6,8-9,11-13H2,1-4H3,(H2,24,27,28)/t15?,17?,20-,23-/m0/s1.
What are the key properties of (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide?
(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide has a molecular weight of 434.60 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide is sourced from PubChem (CID 58497726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).