5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid

C36H38ClN3O6S2 — CID 171450678

IUPAC5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(NS(=O)(=O)CCc4ccccc4)c(C(=O)O)c3)cc2S1(=O)=O
InChIInChI=1S/C36H38ClN3O6S2/c1-39-34(26-13-7-3-8-14-26)24-40(28-15-9-4-10-16-28)33-23-31(37)29(22-35(33)48(39,45)46)27-17-18-32(30(21-27)36(41)42)38-47(43,44)20-19-25-11-5-2-6-12-25/h2,4-6,9-12,15-18,21-23,26,34,38H,3,7-8,13-14,19-20,24H2,1H3,(H,41,42)/t34-/m0/s1
InChIKeyZBNJZGXEFYDIEJ-UMSFTDKQSA-N
MW708.30 g/mol
LogP7.41
Rot. Bonds9

About 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid

5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid (PubChem CID 171450678) has the molecular formula C36H38ClN3O6S2 and a molecular weight of 708.30 g/mol. Its IUPAC name is 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid
PubChem CID171450678
Molecular FormulaC36H38ClN3O6S2
Molecular Weight708.30 g/mol
Exact Mass707.19
IUPAC Name5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(NS(=O)(=O)CCc4ccccc4)c(C(=O)O)c3)cc2S1(=O)=O
InChIInChI=1S/C36H38ClN3O6S2/c1-39-34(26-13-7-3-8-14-26)24-40(28-15-9-4-10-16-28)33-23-31(37)29(22-35(33)48(39,45)46)27-17-18-32(30(21-27)36(41)42)38-47(43,44)20-19-25-11-5-2-6-12-25/h2,4-6,9-12,15-18,21-23,26,34,38H,3,7-8,13-14,19-20,24H2,1H3,(H,41,42)/t34-/m0/s1
InChIKeyZBNJZGXEFYDIEJ-UMSFTDKQSA-N
XLogP7.41
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963821
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
(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 177286295
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
5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963608
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid?
The IUPAC name of 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid (CID 171450678) is 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(NS(=O)(=O)CCc4ccccc4)c(C(=O)O)c3)cc2S1(=O)=O.
What is the InChIKey of 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid?
The InChIKey is ZBNJZGXEFYDIEJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38ClN3O6S2/c1-39-34(26-13-7-3-8-14-26)24-40(28-15-9-4-10-16-28)33-23-31(37)29(22-35(33)48(39,45)46)27-17-18-32(30(21-27)36(41)42)38-47(43,44)20-19-25-11-5-2-6-12-25/h2,4-6,9-12,15-18,21-23,26,34,38H,3,7-8,13-14,19-20,24H2,1H3,(H,41,42)/t34-/m0/s1.
What are the key properties of 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid?
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid has a molecular weight of 708.30 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(2-phenylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 171450678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).