(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide

C18H18N2O4S2 — CID 1370678

IUPAC(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C18H18N2O4S2/c1-3-15(24-12-7-5-4-6-8-12)17(21)20-18-19-14-10-9-13(26(2,22)23)11-16(14)25-18/h4-11,15H,3H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyDPNLICIYZXSDEX-HNNXBMFYSA-N
MW390.49 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide

(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide (PubChem CID 1370678) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide.

Molecular Properties

Compound Name(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
PubChem CID1370678
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C18H18N2O4S2/c1-3-15(24-12-7-5-4-6-8-12)17(21)20-18-19-14-10-9-13(26(2,22)23)11-16(14)25-18/h4-11,15H,3H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyDPNLICIYZXSDEX-HNNXBMFYSA-N
XLogP3.50
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 24627839
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 2932306
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
2-(4-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 18853993
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
The IUPAC name of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide (CID 1370678) is (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
The canonical SMILES for (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide is CC[C@H](Oc1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
The InChIKey is DPNLICIYZXSDEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-3-15(24-12-7-5-4-6-8-12)17(21)20-18-19-14-10-9-13(26(2,22)23)11-16(14)25-18/h4-11,15H,3H2,1-2H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide has a molecular weight of 390.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide is sourced from PubChem (CID 1370678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).