(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate

C21H25F3N2O4S2 — CID 170712095

IUPAC(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2SN1C
InChIInChI=1S/C21H25F3N2O4S2/c1-4-5-9-16-14-26(15-10-7-6-8-11-15)17-12-18(29-3)19(13-20(17)31-25(16)2)30-32(27,28)21(22,23)24/h6-8,10-13,16H,4-5,9,14H2,1-3H3
InChIKeyMNYJBWJPODEQEQ-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.57
Rot. Bonds7

About (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate

(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate (PubChem CID 170712095) has the molecular formula C21H25F3N2O4S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
PubChem CID170712095
Molecular FormulaC21H25F3N2O4S2
Molecular Weight490.57 g/mol
Exact Mass490.12
IUPAC Name(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2SN1C
InChIInChI=1S/C21H25F3N2O4S2/c1-4-5-9-16-14-26(15-10-7-6-8-11-15)17-12-18(29-3)19(13-20(17)31-25(16)2)30-32(27,28)21(22,23)24/h6-8,10-13,16H,4-5,9,14H2,1-3H3
InChIKeyMNYJBWJPODEQEQ-UHFFFAOYSA-N
XLogP5.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol
CID 170712086
[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
CID 170940915
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
CID 169162061
(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-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
CID 170192700
3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione
CID 169161967
(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
CID 156748653
ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
CID 166153115
[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-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
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

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate (CID 170712095) is (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate is CCCCC1CN(c2ccccc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2SN1C.
What is the InChIKey of (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?
The InChIKey is MNYJBWJPODEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S2/c1-4-5-9-16-14-26(15-10-7-6-8-11-15)17-12-18(29-3)19(13-20(17)31-25(16)2)30-32(27,28)21(22,23)24/h6-8,10-13,16H,4-5,9,14H2,1-3H3.
What are the key properties of (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate?
(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate has a molecular weight of 490.57 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 170712095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).