(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

C18H23N3O4S — CID 46831083

IUPAC(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
SMILESCNC[C@@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIInChI=1S/C18H23N3O4S/c1-19-13-15(22)10-11-20-17-8-3-4-9-18(17)21(26(20,23)24)14-6-5-7-16(12-14)25-2/h3-9,12,15,19,22H,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyPKVDODLSCSUTRW-HNNXBMFYSA-N
MW377.47 g/mol
LogP1.87
Rot. Bonds7

About (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (PubChem CID 46831083) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
PubChem CID46831083
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
SMILESCNC[C@@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIInChI=1S/C18H23N3O4S/c1-19-13-15(22)10-11-20-17-8-3-4-9-18(17)21(26(20,23)24)14-6-5-7-16(12-14)25-2/h3-9,12,15,19,22H,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyPKVDODLSCSUTRW-HNNXBMFYSA-N
XLogP1.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The IUPAC name of (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (CID 46831083) is (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.
What is the SMILES notation for (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The canonical SMILES for (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is CNC[C@@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O.
What is the InChIKey of (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The InChIKey is PKVDODLSCSUTRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-19-13-15(22)10-11-20-17-8-3-4-9-18(17)21(26(20,23)24)14-6-5-7-16(12-14)25-2/h3-9,12,15,19,22H,10-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol has a molecular weight of 377.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is sourced from PubChem (CID 46831083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).