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

C18H18N2O3S2 — CID 1273299

IUPAC(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O3S2/c1-3-14(12-7-5-4-6-8-12)17(21)20-18-19-15-10-9-13(25(2,22)23)11-16(15)24-18/h4-11,14H,3H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyRFBJWPQZQYTGMS-AWEZNQCLSA-N
MW374.49 g/mol
LogP3.83
Rot. Bonds5

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

(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide (PubChem CID 1273299) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
PubChem CID1273299
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O3S2/c1-3-14(12-7-5-4-6-8-12)17(21)20-18-19-15-10-9-13(25(2,22)23)11-16(15)24-18/h4-11,14H,3H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyRFBJWPQZQYTGMS-AWEZNQCLSA-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

(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 1370678
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
(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
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4681786
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
CID 155649899
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 40891449
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4102491

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide?
The IUPAC name of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide (CID 1273299) is (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide?
The canonical SMILES for (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide is CC[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccccc1.
What is the InChIKey of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide?
The InChIKey is RFBJWPQZQYTGMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-3-14(12-7-5-4-6-8-12)17(21)20-18-19-15-10-9-13(25(2,22)23)11-16(15)24-18/h4-11,14H,3H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide?
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-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 (2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide is sourced from PubChem (CID 1273299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).