3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C19H23N3O4S — CID 54757119

IUPAC3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1
InChIInChI=1S/C19H23N3O4S/c1-25-16-6-4-5-15(13-16)22-19-8-3-2-7-18(19)21(27(22,23)24)11-9-17-14-20-10-12-26-17/h2-8,13,17,20H,9-12,14H2,1H3/t17-/m1/s1
InChIKeyXPDPSRJQWMZUMS-QGZVFWFLSA-N
MW389.48 g/mol
LogP2.28
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 54757119) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID54757119
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1
InChIInChI=1S/C19H23N3O4S/c1-25-16-6-4-5-15(13-16)22-19-8-3-2-7-18(19)21(27(22,23)24)11-9-17-14-20-10-12-26-17/h2-8,13,17,20H,9-12,14H2,1H3/t17-/m1/s1
InChIKeyXPDPSRJQWMZUMS-QGZVFWFLSA-N
XLogP2.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 54757119) is 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is COc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is XPDPSRJQWMZUMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-25-16-6-4-5-15(13-16)22-19-8-3-2-7-18(19)21(27(22,23)24)11-9-17-14-20-10-12-26-17/h2-8,13,17,20H,9-12,14H2,1H3/t17-/m1/s1.
What are the key properties of 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 389.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 54757119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).