(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C18H24BrClN2O2S — CID 170964248

IUPAC(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@H](C2CCCCC2)CN(CC2CC2)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C18H24BrClN2O2S/c19-14-8-18-17(9-15(14)20)22(10-12-6-7-12)11-16(21-25(18,23)24)13-4-2-1-3-5-13/h8-9,12-13,16,21H,1-7,10-11H2/t16-/m0/s1
InChIKeyHWOLHKGNTCXUGT-INIZCTEOSA-N
MW447.83 g/mol
LogP4.56
Rot. Bonds3

About (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170964248) has the molecular formula C18H24BrClN2O2S and a molecular weight of 447.83 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170964248
Molecular FormulaC18H24BrClN2O2S
Molecular Weight447.83 g/mol
Exact Mass446.04
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@H](C2CCCCC2)CN(CC2CC2)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C18H24BrClN2O2S/c19-14-8-18-17(9-15(14)20)22(10-12-6-7-12)11-16(21-25(18,23)24)13-4-2-1-3-5-13/h8-9,12-13,16,21H,1-7,10-11H2/t16-/m0/s1
InChIKeyHWOLHKGNTCXUGT-INIZCTEOSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170964248) is (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is O=S1(=O)N[C@H](C2CCCCC2)CN(CC2CC2)c2cc(Cl)c(Br)cc21.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is HWOLHKGNTCXUGT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24BrClN2O2S/c19-14-8-18-17(9-15(14)20)22(10-12-6-7-12)11-16(21-25(18,23)24)13-4-2-1-3-5-13/h8-9,12-13,16,21H,1-7,10-11H2/t16-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 447.83 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170964248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).