CID 71468266

C22H35NO5S — CID 71468266

IUPAC—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1
InChIInChI=1S/C21H31NO2.CH4O3S/c23-19-15(13-22-11-1-2-12-22)14-3-5-20(7-8-20)16-4-6-21(9-10-21)17(16)18(14)24-19;1-5(2,3)4/h14-18H,1-13H2;1H3,(H,2,3,4)/t14-,15-,16+,17-,18-;/m0./s1
InChIKeyCHCPJRKATDFYKA-XFVXBYSJSA-N
MW425.59 g/mol
LogP3.12
Rot. Bonds2

About CID 71468266

CID 71468266 (PubChem CID 71468266) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol.

Molecular Properties

Compound NameCID 71468266
PubChem CID71468266
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Name—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1
InChIInChI=1S/C21H31NO2.CH4O3S/c23-19-15(13-22-11-1-2-12-22)14-3-5-20(7-8-20)16-4-6-21(9-10-21)17(16)18(14)24-19;1-5(2,3)4/h14-18H,1-13H2;1H3,(H,2,3,4)/t14-,15-,16+,17-,18-;/m0./s1
InChIKeyCHCPJRKATDFYKA-XFVXBYSJSA-N
XLogP3.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71468266?
The IUPAC name of CID 71468266 (CID 71468266) is not available.
What is the SMILES notation for CID 71468266?
The canonical SMILES for CID 71468266 is CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1.
What is the InChIKey of CID 71468266?
The InChIKey is CHCPJRKATDFYKA-XFVXBYSJSA-N. The full InChI is InChI=1S/C21H31NO2.CH4O3S/c23-19-15(13-22-11-1-2-12-22)14-3-5-20(7-8-20)16-4-6-21(9-10-21)17(16)18(14)24-19;1-5(2,3)4/h14-18H,1-13H2;1H3,(H,2,3,4)/t14-,15-,16+,17-,18-;/m0./s1.
What are the key properties of CID 71468266?
CID 71468266 has a molecular weight of 425.59 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468266 is sourced from PubChem (CID 71468266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).