(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C31H30ClFN2O3S — CID 171450516

IUPAC(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCC[C@@H]1CN(c2ccccc2)c2cc(Oc3ccccc3Cl)c(-c3ccc(F)cc3)cc2S(=O)(=O)N1C
InChIInChI=1S/C31H30ClFN2O3S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)28-20-30(38-29-14-9-8-13-27(29)32)26(22-15-17-23(33)18-16-22)19-31(28)39(36,37)34(25)2/h5-9,11-20,25H,3-4,10,21H2,1-2H3/t25-/m1/s1
InChIKeyFXSJQIJDGLWXPA-RUZDIDTESA-N
MW565.11 g/mol
LogP8.27
Rot. Bonds7

About (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 171450516) has the molecular formula C31H30ClFN2O3S and a molecular weight of 565.11 g/mol. Its IUPAC name is (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID171450516
Molecular FormulaC31H30ClFN2O3S
Molecular Weight565.11 g/mol
Exact Mass564.16
IUPAC Name(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCC[C@@H]1CN(c2ccccc2)c2cc(Oc3ccccc3Cl)c(-c3ccc(F)cc3)cc2S(=O)(=O)N1C
InChIInChI=1S/C31H30ClFN2O3S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)28-20-30(38-29-14-9-8-13-27(29)32)26(22-15-17-23(33)18-16-22)19-31(28)39(36,37)34(25)2/h5-9,11-20,25H,3-4,10,21H2,1-2H3/t25-/m1/s1
InChIKeyFXSJQIJDGLWXPA-RUZDIDTESA-N
XLogP8.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.11
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide with MolForge

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Related Compounds

(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170964138
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
CID 170940915
5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 170963923
5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963664
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
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
(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450568
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
CID 170192291
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
(3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450701
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (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) is (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CCCC[C@@H]1CN(c2ccccc2)c2cc(Oc3ccccc3Cl)c(-c3ccc(F)cc3)cc2S(=O)(=O)N1C.
What is the InChIKey of (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is FXSJQIJDGLWXPA-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30ClFN2O3S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)28-20-30(38-29-14-9-8-13-27(29)32)26(22-15-17-23(33)18-16-22)19-31(28)39(36,37)34(25)2/h5-9,11-20,25H,3-4,10,21H2,1-2H3/t25-/m1/s1.
What are the key properties of (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 565.11 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 171450516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).