(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C22H26ClFN2O2S — CID 171450753

IUPAC(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(-c3ccc(F)cc3)c(Cl)cc21
InChIInChI=1S/C22H26ClFN2O2S/c1-25-14-21(16-6-4-3-5-7-16)26(2)29(27,28)22-12-18(19(23)13-20(22)25)15-8-10-17(24)11-9-15/h8-13,16,21H,3-7,14H2,1-2H3/t21-/m0/s1
InChIKeyHQAOCVLHTGMPFK-NRFANRHFSA-N
MW436.98 g/mol
LogP5.17
Rot. Bonds2

About (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 171450753) has the molecular formula C22H26ClFN2O2S and a molecular weight of 436.98 g/mol. Its IUPAC name is (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID171450753
Molecular FormulaC22H26ClFN2O2S
Molecular Weight436.98 g/mol
Exact Mass436.14
IUPAC Name(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(-c3ccc(F)cc3)c(Cl)cc21
InChIInChI=1S/C22H26ClFN2O2S/c1-25-14-21(16-6-4-3-5-7-16)26(2)29(27,28)22-12-18(19(23)13-20(22)25)15-8-10-17(24)11-9-15/h8-13,16,21H,3-7,14H2,1-2H3/t21-/m0/s1
InChIKeyHQAOCVLHTGMPFK-NRFANRHFSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 171450753) is (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(-c3ccc(F)cc3)c(Cl)cc21.
What is the InChIKey of (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is HQAOCVLHTGMPFK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26ClFN2O2S/c1-25-14-21(16-6-4-3-5-7-16)26(2)29(27,28)22-12-18(19(23)13-20(22)25)15-8-10-17(24)11-9-15/h8-13,16,21H,3-7,14H2,1-2H3/t21-/m0/s1.
What are the key properties of (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 436.98 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 171450753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).