N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide

C23H31NO4S — CID 7310618

IUPACN-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide
SMILESCOC(C)(C)CCC[C@H](C)CCNS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H31NO4S/c1-17(8-7-14-23(2,3)27-4)13-15-24-29(25,26)18-11-12-22-20(16-18)19-9-5-6-10-21(19)28-22/h5-6,9-12,16-17,24H,7-8,13-15H2,1-4H3/t17-/m0/s1
InChIKeyYQVUAFZGOWHMOP-KRWDZBQOSA-N
MW417.57 g/mol
LogP5.49
Rot. Bonds10

About N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide

N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide (PubChem CID 7310618) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide
PubChem CID7310618
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC NameN-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide
SMILESCOC(C)(C)CCC[C@H](C)CCNS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H31NO4S/c1-17(8-7-14-23(2,3)27-4)13-15-24-29(25,26)18-11-12-22-20(16-18)19-9-5-6-10-21(19)28-22/h5-6,9-12,16-17,24H,7-8,13-15H2,1-4H3/t17-/m0/s1
InChIKeyYQVUAFZGOWHMOP-KRWDZBQOSA-N
XLogP5.49
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide?
The IUPAC name of N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide (CID 7310618) is N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide.
What is the SMILES notation for N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide?
The canonical SMILES for N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide is COC(C)(C)CCC[C@H](C)CCNS(=O)(=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide?
The InChIKey is YQVUAFZGOWHMOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-17(8-7-14-23(2,3)27-4)13-15-24-29(25,26)18-11-12-22-20(16-18)19-9-5-6-10-21(19)28-22/h5-6,9-12,16-17,24H,7-8,13-15H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide?
N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide has a molecular weight of 417.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-methoxy-3,7-dimethyloctyl]dibenzofuran-2-sulfonamide is sourced from PubChem (CID 7310618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).