CID 10483555

C31H46N2O7S — CID 10483555

IUPAC—
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCC(NC(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H38N2O4.C7H8O3S/c25-20-1-3-21(4-2-20)26-22(27)14-15-5-7-23(8-6-15)28-24(30-29-23)18-10-16-9-17(12-18)13-19(24)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-21H,1-14,25H2,(H,26,27);2-5H,1H3,(H,8,9,10)
InChIKeyXKHYOBUVVGDIFC-UHFFFAOYSA-N
MW590.78 g/mol
LogP5.02
Rot. Bonds4

About CID 10483555

CID 10483555 (PubChem CID 10483555) has the molecular formula C31H46N2O7S and a molecular weight of 590.78 g/mol.

Molecular Properties

Compound NameCID 10483555
PubChem CID10483555
Molecular FormulaC31H46N2O7S
Molecular Weight590.78 g/mol
Exact Mass590.30
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCC(NC(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H38N2O4.C7H8O3S/c25-20-1-3-21(4-2-20)26-22(27)14-15-5-7-23(8-6-15)28-24(30-29-23)18-10-16-9-17(12-18)13-19(24)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-21H,1-14,25H2,(H,26,27);2-5H,1H3,(H,8,9,10)
InChIKeyXKHYOBUVVGDIFC-UHFFFAOYSA-N
XLogP5.02
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 11757882
CID 11757882
CID 24988490
CID 24988490
CID 24989603
CID 24989603
1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
CID 11757883
CID 20801831
CID 20801831
CID 20801753
CID 20801753
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one
CID 20801802
CID 161246775
CID 161246775
CID 24990370
CID 24990370
CID 10335382
CID 10335382
CID 157489798
CID 157489798
CID 20801869
CID 20801869

Frequently Asked Questions

What is the IUPAC name of CID 10483555?
The IUPAC name of CID 10483555 (CID 10483555) is not available.
What is the SMILES notation for CID 10483555?
The canonical SMILES for CID 10483555 is Cc1ccc(S(=O)(=O)O)cc1.NC1CCC(NC(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of CID 10483555?
The InChIKey is XKHYOBUVVGDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4.C7H8O3S/c25-20-1-3-21(4-2-20)26-22(27)14-15-5-7-23(8-6-15)28-24(30-29-23)18-10-16-9-17(12-18)13-19(24)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-21H,1-14,25H2,(H,26,27);2-5H,1H3,(H,8,9,10).
What are the key properties of CID 10483555?
CID 10483555 has a molecular weight of 590.78 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10483555 is sourced from PubChem (CID 10483555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).