(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

C20H23N3O4S2 — CID 40972942

IUPAC(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCOc1ccc2nc(NC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)sc2c1
InChIInChI=1S/C20H23N3O4S2/c1-12(2)18(23-29(25,26)15-8-5-13(3)6-9-15)19(24)22-20-21-16-10-7-14(27-4)11-17(16)28-20/h5-12,18,23H,1-4H3,(H,21,22,24)/t18-/m1/s1
InChIKeyZROCNAYMWPYJCV-GOSISDBHSA-N
MW433.56 g/mol
LogP3.55
Rot. Bonds7

About (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 40972942) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID40972942
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCOc1ccc2nc(NC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)sc2c1
InChIInChI=1S/C20H23N3O4S2/c1-12(2)18(23-29(25,26)15-8-5-13(3)6-9-15)19(24)22-20-21-16-10-7-14(27-4)11-17(16)28-20/h5-12,18,23H,1-4H3,(H,21,22,24)/t18-/m1/s1
InChIKeyZROCNAYMWPYJCV-GOSISDBHSA-N
XLogP3.55
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide with MolForge

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Related Compounds

N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3584827
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054968
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(propan-2-ylsulfamoyl)benzamide
CID 24568248
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 17473219
4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3978725
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42185894
N-[(2R)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42185897

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 40972942) is (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is COc1ccc2nc(NC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)sc2c1.
What is the InChIKey of (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is ZROCNAYMWPYJCV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-12(2)18(23-29(25,26)15-8-5-13(3)6-9-15)19(24)22-20-21-16-10-7-14(27-4)11-17(16)28-20/h5-12,18,23H,1-4H3,(H,21,22,24)/t18-/m1/s1.
What are the key properties of (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 433.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 40972942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).