N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide

C27H30FNO5S2 — CID 54390264

IUPACN-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide
SMILESCON(C(C)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FNO5S2/c1-20(29(33-3)36(30,31)26-7-5-4-6-8-26)21-9-11-24(12-10-21)35-25-18-22(17-23(28)19-25)27(32-2)13-15-34-16-14-27/h4-12,17-20H,13-16H2,1-3H3
InChIKeyVGDFPONTDFTMKR-UHFFFAOYSA-N
MW531.67 g/mol
LogP5.94
Rot. Bonds9

About N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide

N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide (PubChem CID 54390264) has the molecular formula C27H30FNO5S2 and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide
PubChem CID54390264
Molecular FormulaC27H30FNO5S2
Molecular Weight531.67 g/mol
Exact Mass531.15
IUPAC NameN-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide
SMILESCON(C(C)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FNO5S2/c1-20(29(33-3)36(30,31)26-7-5-4-6-8-26)21-9-11-24(12-10-21)35-25-18-22(17-23(28)19-25)27(32-2)13-15-34-16-14-27/h4-12,17-20H,13-16H2,1-3H3
InChIKeyVGDFPONTDFTMKR-UHFFFAOYSA-N
XLogP5.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide?
The IUPAC name of N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide (CID 54390264) is N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide is CON(C(C)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide?
The InChIKey is VGDFPONTDFTMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5S2/c1-20(29(33-3)36(30,31)26-7-5-4-6-8-26)21-9-11-24(12-10-21)35-25-18-22(17-23(28)19-25)27(32-2)13-15-34-16-14-27/h4-12,17-20H,13-16H2,1-3H3.
What are the key properties of N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide?
N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide has a molecular weight of 531.67 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide is sourced from PubChem (CID 54390264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).