4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C23H36N2O4S — CID 122185729

IUPAC4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCC(O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1
InChIInChI=1S/C23H36N2O4S/c1-17(27)18-9-11-20(12-10-18)30(28,29)25-16-19-6-4-13-24-14-5-7-21(23(19)24)22(25)8-2-3-15-26/h9-12,17,19,21-23,26-27H,2-8,13-16H2,1H3/t17?,19-,21+,22+,23-/m0/s1
InChIKeyANBXVQIBWMFPMT-KQDUUORCSA-N
MW436.62 g/mol
LogP2.77
Rot. Bonds7

About 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 122185729) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID122185729
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCC(O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1
InChIInChI=1S/C23H36N2O4S/c1-17(27)18-9-11-20(12-10-18)30(28,29)25-16-19-6-4-13-24-14-5-7-21(23(19)24)22(25)8-2-3-15-26/h9-12,17,19,21-23,26-27H,2-8,13-16H2,1H3/t17?,19-,21+,22+,23-/m0/s1
InChIKeyANBXVQIBWMFPMT-KQDUUORCSA-N
XLogP2.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol with MolForge

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Related Compounds

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N-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 122185729) is 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.
What is the SMILES notation for 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is CC(O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1.
What is the InChIKey of 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is ANBXVQIBWMFPMT-KQDUUORCSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-17(27)18-9-11-20(12-10-18)30(28,29)25-16-19-6-4-13-24-14-5-7-21(23(19)24)22(25)8-2-3-15-26/h9-12,17,19,21-23,26-27H,2-8,13-16H2,1H3/t17?,19-,21+,22+,23-/m0/s1.
What are the key properties of 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 436.62 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,6R,9S,13S)-7-[4-(1-hydroxyethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 122185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).