(3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H16BrClN2O2S — CID 92867786

IUPAC(3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2N[C@H](c2ccccc2Cl)N1Cc1cccc(Br)c1
InChIInChI=1S/C20H16BrClN2O2S/c21-15-7-5-6-14(12-15)13-24-20(16-8-1-2-9-17(16)22)23-18-10-3-4-11-19(18)27(24,25)26/h1-12,20,23H,13H2/t20-/m0/s1
InChIKeyNNNHWZJDMGHIRI-FQEVSTJZSA-N
MW463.78 g/mol
LogP5.42
Rot. Bonds3

About (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

(3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 92867786) has the molecular formula C20H16BrClN2O2S and a molecular weight of 463.78 g/mol. Its IUPAC name is (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID92867786
Molecular FormulaC20H16BrClN2O2S
Molecular Weight463.78 g/mol
Exact Mass461.98
IUPAC Name(3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2N[C@H](c2ccccc2Cl)N1Cc1cccc(Br)c1
InChIInChI=1S/C20H16BrClN2O2S/c21-15-7-5-6-14(12-15)13-24-20(16-8-1-2-9-17(16)22)23-18-10-3-4-11-19(18)27(24,25)26/h1-12,20,23H,13H2/t20-/m0/s1
InChIKeyNNNHWZJDMGHIRI-FQEVSTJZSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 92867786) is (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)c2ccccc2N[C@H](c2ccccc2Cl)N1Cc1cccc(Br)c1.
What is the InChIKey of (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is NNNHWZJDMGHIRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16BrClN2O2S/c21-15-7-5-6-14(12-15)13-24-20(16-8-1-2-9-17(16)22)23-18-10-3-4-11-19(18)27(24,25)26/h1-12,20,23H,13H2/t20-/m0/s1.
What are the key properties of (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 463.78 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 92867786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).