(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide

C18H18N2O3S2 — CID 1164537

IUPAC(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
SMILESC[C@H](CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O3S2/c1-12(13-6-4-3-5-7-13)10-17(21)20-18-19-15-9-8-14(25(2,22)23)11-16(15)24-18/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t12-/m1/s1
InChIKeyASUPIKISFAJHPG-GFCCVEGCSA-N
MW374.49 g/mol
LogP3.83
Rot. Bonds5

About (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide

(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide (PubChem CID 1164537) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
PubChem CID1164537
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
SMILESC[C@H](CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O3S2/c1-12(13-6-4-3-5-7-13)10-17(21)20-18-19-15-9-8-14(25(2,22)23)11-16(15)24-18/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t12-/m1/s1
InChIKeyASUPIKISFAJHPG-GFCCVEGCSA-N
XLogP3.83
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-3,3-diphenylpropanamide
CID 3339715
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 1370678
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
3,3-diphenyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 43989546
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The IUPAC name of (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide (CID 1164537) is (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The canonical SMILES for (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide is C[C@H](CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccccc1.
What is the InChIKey of (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
The InChIKey is ASUPIKISFAJHPG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-12(13-6-4-3-5-7-13)10-17(21)20-18-19-15-9-8-14(25(2,22)23)11-16(15)24-18/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide?
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide has a molecular weight of 374.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide is sourced from PubChem (CID 1164537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).