5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide

C24H21F3N2O5S — CID 18456964

IUPAC5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide
SMILESCOCOc1cc(-c2cc(F)c(F)c(F)c2)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC
InChIInChI=1S/C24H21F3N2O5S/c1-32-14-34-22-12-17(18-10-19(25)24(27)20(26)11-18)5-4-16(22)7-8-29-35(30,31)23-9-15(13-28)3-6-21(23)33-2/h3-6,9-12,29H,7-8,14H2,1-2H3
InChIKeyQMUNILBXERZVSQ-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.15
Rot. Bonds10

About 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide

5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 18456964) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide
PubChem CID18456964
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide
SMILESCOCOc1cc(-c2cc(F)c(F)c(F)c2)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC
InChIInChI=1S/C24H21F3N2O5S/c1-32-14-34-22-12-17(18-10-19(25)24(27)20(26)11-18)5-4-16(22)7-8-29-35(30,31)23-9-15(13-28)3-6-21(23)33-2/h3-6,9-12,29H,7-8,14H2,1-2H3
InChIKeyQMUNILBXERZVSQ-UHFFFAOYSA-N
XLogP4.15
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
CID 18456955
5-cyano-2-methoxy-N-[2-(2-phenylmethoxy-4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 18457002
2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 91159131
(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid
CID 141075702
N-[2-(2-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51178792
4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120876015
2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 90987747
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
N-[2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110321135
2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 142903534
5-(4-cyanophenyl)-2-methoxybenzenesulfonyl chloride
CID 54293820
5-cyano-N-(2,5-difluoro-4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 71970973

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide (CID 18456964) is 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide is COCOc1cc(-c2cc(F)c(F)c(F)c2)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC.
What is the InChIKey of 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is QMUNILBXERZVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-32-14-34-22-12-17(18-10-19(25)24(27)20(26)11-18)5-4-16(22)7-8-29-35(30,31)23-9-15(13-28)3-6-21(23)33-2/h3-6,9-12,29H,7-8,14H2,1-2H3.
What are the key properties of 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide?
5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 506.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 18456964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).