N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide

C24H24N2O4S2 — CID 53497603

IUPACN-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C1CCC2CC1)c1ccccc1
InChIInChI=1S/C24H24N2O4S2/c27-31(28,19-7-3-1-4-8-19)25-21-15-16-22(24-18-13-11-17(12-14-18)23(21)24)26-32(29,30)20-9-5-2-6-10-20/h1-10,15-18,25-26H,11-14H2
InChIKeyMQQHJBCCQVEVOJ-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.04
Rot. Bonds6

About N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide

N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide (PubChem CID 53497603) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide
PubChem CID53497603
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC NameN-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C1CCC2CC1)c1ccccc1
InChIInChI=1S/C24H24N2O4S2/c27-31(28,19-7-3-1-4-8-19)25-21-15-16-22(24-18-13-11-17(12-14-18)23(21)24)26-32(29,30)20-9-5-2-6-10-20/h1-10,15-18,25-26H,11-14H2
InChIKeyMQQHJBCCQVEVOJ-UHFFFAOYSA-N
XLogP5.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide?
The IUPAC name of N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide (CID 53497603) is N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide.
What is the SMILES notation for N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide?
The canonical SMILES for N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide is O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C1CCC2CC1)c1ccccc1.
What is the InChIKey of N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide?
The InChIKey is MQQHJBCCQVEVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c27-31(28,19-7-3-1-4-8-19)25-21-15-16-22(24-18-13-11-17(12-14-18)23(21)24)26-32(29,30)20-9-5-2-6-10-20/h1-10,15-18,25-26H,11-14H2.
What are the key properties of N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide?
N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide has a molecular weight of 468.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzenesulfonamido)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]benzenesulfonamide is sourced from PubChem (CID 53497603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).