4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide

C25H32N2O4S — CID 158839651

IUPAC4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC(=O)CCCc1ccc(S(N)(=O)=O)cc1)CCN2C
InChIInChI=1S/C25H32N2O4S/c1-17-24-14-19-8-9-20(28)15-23(19)25(17,12-13-27(24)2)16-21(29)5-3-4-18-6-10-22(11-7-18)32(26,30)31/h6-11,15,17,24,28H,3-5,12-14,16H2,1-2H3,(H2,26,30,31)/t17-,24+,25+/m0/s1
InChIKeyIYBPVIYRFIJKLT-XNWMQKSCSA-N
MW456.61 g/mol
LogP3.16
Rot. Bonds7

About 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide

4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide (PubChem CID 158839651) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide
PubChem CID158839651
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC(=O)CCCc1ccc(S(N)(=O)=O)cc1)CCN2C
InChIInChI=1S/C25H32N2O4S/c1-17-24-14-19-8-9-20(28)15-23(19)25(17,12-13-27(24)2)16-21(29)5-3-4-18-6-10-22(11-7-18)32(26,30)31/h6-11,15,17,24,28H,3-5,12-14,16H2,1-2H3,(H2,26,30,31)/t17-,24+,25+/m0/s1
InChIKeyIYBPVIYRFIJKLT-XNWMQKSCSA-N
XLogP3.16
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide with MolForge

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Related Compounds

(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048844
(1R,9R,13R)-1-[2-(dimethylamino)ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 131985527
4-N-[2-[(9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]benzene-1,4-dicarboxamide
CID 140945820
(1S,9R,13S)-1,10-dimethyl-13-[2-(4-methylsulfonylphenyl)ethylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665188
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665194
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1R,9R,13R)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90673967
4-(4-sulfamoylphenyl)butanamide
CID 145476026
4-[(1R,9R,13R)-10-(cyclobutylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-N,N-dimethylbutanamide
CID 131985441
N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide
CID 158316968

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide?
The IUPAC name of 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide (CID 158839651) is 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC(=O)CCCc1ccc(S(N)(=O)=O)cc1)CCN2C.
What is the InChIKey of 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide?
The InChIKey is IYBPVIYRFIJKLT-XNWMQKSCSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-17-24-14-19-8-9-20(28)15-23(19)25(17,12-13-27(24)2)16-21(29)5-3-4-18-6-10-22(11-7-18)32(26,30)31/h6-11,15,17,24,28H,3-5,12-14,16H2,1-2H3,(H2,26,30,31)/t17-,24+,25+/m0/s1.
What are the key properties of 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide?
4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide has a molecular weight of 456.61 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,9R,13R)-4-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-4-oxopentyl]benzenesulfonamide is sourced from PubChem (CID 158839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).