[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate

C21H24F4N2O6S2 — CID 170940915

IUPAC[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1CN(c2ccc(F)cc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)N1C
InChIInChI=1S/C21H24F4N2O6S2/c1-4-5-6-16-13-27(15-9-7-14(22)8-10-15)17-11-18(32-3)19(33-35(30,31)21(23,24)25)12-20(17)34(28,29)26(16)2/h7-12,16H,4-6,13H2,1-3H3
InChIKeyRBHCABHARXNACW-UHFFFAOYSA-N
MW540.56 g/mol
LogP4.39
Rot. Bonds7

About [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate

[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 170940915) has the molecular formula C21H24F4N2O6S2 and a molecular weight of 540.56 g/mol. Its IUPAC name is [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
PubChem CID170940915
Molecular FormulaC21H24F4N2O6S2
Molecular Weight540.56 g/mol
Exact Mass540.10
IUPAC Name[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1CN(c2ccc(F)cc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)N1C
InChIInChI=1S/C21H24F4N2O6S2/c1-4-5-6-16-13-27(15-9-7-14(22)8-10-15)17-11-18(32-3)19(33-35(30,31)21(23,24)25)12-20(17)34(28,29)26(16)2/h7-12,16H,4-6,13H2,1-3H3
InChIKeyRBHCABHARXNACW-UHFFFAOYSA-N
XLogP4.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
CID 166505264
[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 174201509
(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
CID 170712095
(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450516
ethyl 2-[(3-butyl-7-methoxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170940799
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
(2R)-3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxy-2-methylpropanoic acid
CID 166505254
(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 174204010
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
CID 174110658
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718

Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate (CID 170940915) is [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate is CCCCC1CN(c2ccc(F)cc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)N1C.
What is the InChIKey of [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is RBHCABHARXNACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O6S2/c1-4-5-6-16-13-27(15-9-7-14(22)8-10-15)17-11-18(32-3)19(33-35(30,31)21(23,24)25)12-20(17)34(28,29)26(16)2/h7-12,16H,4-6,13H2,1-3H3.
What are the key properties of [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate?
[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 540.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 170940915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).