(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C18H18BrClN2O2S — CID 170963593

IUPAC(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C18H18BrClN2O2S/c1-21-17(12-7-8-12)11-22(13-5-3-2-4-6-13)16-10-15(20)14(19)9-18(16)25(21,23)24/h2-6,9-10,12,17H,7-8,11H2,1H3/t17-/m0/s1
InChIKeyQPCYJJHWAKZXJO-KRWDZBQOSA-N
MW441.78 g/mol
LogP4.65
Rot. Bonds2

About (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963593) has the molecular formula C18H18BrClN2O2S and a molecular weight of 441.78 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963593
Molecular FormulaC18H18BrClN2O2S
Molecular Weight441.78 g/mol
Exact Mass440.00
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C18H18BrClN2O2S/c1-21-17(12-7-8-12)11-22(13-5-3-2-4-6-13)16-10-15(20)14(19)9-18(16)25(21,23)24/h2-6,9-10,12,17H,7-8,11H2,1H3/t17-/m0/s1
InChIKeyQPCYJJHWAKZXJO-KRWDZBQOSA-N
XLogP4.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.78
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
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
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963593) is (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C2CC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is QPCYJJHWAKZXJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18BrClN2O2S/c1-21-17(12-7-8-12)11-22(13-5-3-2-4-6-13)16-10-15(20)14(19)9-18(16)25(21,23)24/h2-6,9-10,12,17H,7-8,11H2,1H3/t17-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 441.78 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).