4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide

C34H43NO3S — CID 90874268

IUPAC4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide
SMILESCCCCCCCNS(=O)(=O)c1ccc(C2=c3ccc(=CC(C)(C)C)cc3Oc3cc(C(C)C)ccc32)cc1
InChIInChI=1S/C34H43NO3S/c1-7-8-9-10-11-20-35-39(36,37)28-16-13-26(14-17-28)33-29-18-12-25(23-34(4,5)6)21-31(29)38-32-22-27(24(2)3)15-19-30(32)33/h12-19,21-24,35H,7-11,20H2,1-6H3
InChIKeyPASUQJFRJUPCIW-UHFFFAOYSA-N
MW545.79 g/mol
LogP7.24
Rot. Bonds10

About 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide

4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide (PubChem CID 90874268) has the molecular formula C34H43NO3S and a molecular weight of 545.79 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide
PubChem CID90874268
Molecular FormulaC34H43NO3S
Molecular Weight545.79 g/mol
Exact Mass545.30
IUPAC Name4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide
SMILESCCCCCCCNS(=O)(=O)c1ccc(C2=c3ccc(=CC(C)(C)C)cc3Oc3cc(C(C)C)ccc32)cc1
InChIInChI=1S/C34H43NO3S/c1-7-8-9-10-11-20-35-39(36,37)28-16-13-26(14-17-28)33-29-18-12-25(23-34(4,5)6)21-31(29)38-32-22-27(24(2)3)15-19-30(32)33/h12-19,21-24,35H,7-11,20H2,1-6H3
InChIKeyPASUQJFRJUPCIW-UHFFFAOYSA-N
XLogP7.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoethyl)-N-pentylbenzenesulfonamide
CID 43095770
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
N-[2-(ethylamino)ethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119973798
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
3-(1-aminoethyl)-N-octylbenzenesulfonamide
CID 115569030
N-tridecylbenzenesulfonamide
CID 3514704
4-(5-formylfuran-2-yl)-N-hexylbenzenesulfonamide
CID 169334601
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
N-[6-(butylamino)pyridazin-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 113038394

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide?
The IUPAC name of 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide (CID 90874268) is 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide?
The canonical SMILES for 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide is CCCCCCCNS(=O)(=O)c1ccc(C2=c3ccc(=CC(C)(C)C)cc3Oc3cc(C(C)C)ccc32)cc1.
What is the InChIKey of 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide?
The InChIKey is PASUQJFRJUPCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO3S/c1-7-8-9-10-11-20-35-39(36,37)28-16-13-26(14-17-28)33-29-18-12-25(23-34(4,5)6)21-31(29)38-32-22-27(24(2)3)15-19-30(32)33/h12-19,21-24,35H,7-11,20H2,1-6H3.
What are the key properties of 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide?
4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide has a molecular weight of 545.79 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropylidene)-6-propan-2-ylxanthen-9-yl]-N-heptylbenzenesulfonamide is sourced from PubChem (CID 90874268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).