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

C22H21ClN2O2S — CID 92867932

IUPAC(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-16-6-10-18(11-7-16)22-24-20-4-2-3-5-21(20)28(26,27)25(22)15-14-17-8-12-19(23)13-9-17/h2-13,22,24H,14-15H2,1H3/t22-/m0/s1
InChIKeySHOATEWTVWQKFM-QFIPXVFZSA-N
MW412.94 g/mol
LogP5.01
Rot. Bonds4

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

(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 92867932) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID92867932
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-16-6-10-18(11-7-16)22-24-20-4-2-3-5-21(20)28(26,27)25(22)15-14-17-8-12-19(23)13-9-17/h2-13,22,24H,14-15H2,1H3/t22-/m0/s1
InChIKeySHOATEWTVWQKFM-QFIPXVFZSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46319205
(3R)-3-(4-chlorophenyl)-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 51421297
(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 26987264
2-benzyl-3-(4-fluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3591975
2-benzyl-3-(4-propoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4224813
methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate
CID 4991633
2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4197889
2-(4-chlorophenyl)-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687571
(3R)-2-benzyl-3-(3-methoxyphenyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 983041
(2R)-2-(4-chlorophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 1035984
(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 988394
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 92867932) is (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is SHOATEWTVWQKFM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-16-6-10-18(11-7-16)22-24-20-4-2-3-5-21(20)28(26,27)25(22)15-14-17-8-12-19(23)13-9-17/h2-13,22,24H,14-15H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 412.94 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 92867932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).