(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol

C21H25ClN2O3S — CID 177286295

IUPAC(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(O)cc2S1(=O)=O
InChIInChI=1S/C21H25ClN2O3S/c1-23-19(15-8-4-2-5-9-15)14-24(16-10-6-3-7-11-16)18-12-17(22)20(25)13-21(18)28(23,26)27/h3,6-7,10-13,15,19,25H,2,4-5,8-9,14H2,1H3/t19-/m0/s1
InChIKeyCPPDBPRIMSEGFZ-IBGZPJMESA-N
MW420.96 g/mol
LogP4.77
Rot. Bonds2

About (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol

(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol (PubChem CID 177286295) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol.

Molecular Properties

Compound Name(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
PubChem CID177286295
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(O)cc2S1(=O)=O
InChIInChI=1S/C21H25ClN2O3S/c1-23-19(15-8-4-2-5-9-15)14-24(16-10-6-3-7-11-16)18-12-17(22)20(25)13-21(18)28(23,26)27/h3,6-7,10-13,15,19,25H,2,4-5,8-9,14H2,1H3/t19-/m0/s1
InChIKeyCPPDBPRIMSEGFZ-IBGZPJMESA-N
XLogP4.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid
CID 177286262
(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170963593
(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride
CID 177286320
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylfuran-2-carboxylic acid
CID 171450600
4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid
CID 174212275
3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid
CID 170963512
(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170963902
methyl 2-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzoate
CID 170963853
methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate
CID 170963577
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid
CID 170963669
(2R)-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(nonoxycarbonylamino)butanoic acid
CID 177286315
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid
CID 170963521

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
The IUPAC name of (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol (CID 177286295) is (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol.
What is the SMILES notation for (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
The canonical SMILES for (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(O)cc2S1(=O)=O.
What is the InChIKey of (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
The InChIKey is CPPDBPRIMSEGFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-23-19(15-8-4-2-5-9-15)14-24(16-10-6-3-7-11-16)18-12-17(22)20(25)13-21(18)28(23,26)27/h3,6-7,10-13,15,19,25H,2,4-5,8-9,14H2,1H3/t19-/m0/s1.
What are the key properties of (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol has a molecular weight of 420.96 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol is sourced from PubChem (CID 177286295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).