(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

C22H27N3O4S2 — CID 125075193

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C22H27N3O4S2/c1-13(2)24-19-8-7-17(12-20(19)30-22(24)27)23-21(26)16(5)25(31(6,28)29)18-10-14(3)9-15(4)11-18/h7-13,16H,1-6H3,(H,23,26)/t16-/m1/s1
InChIKeyYNXAHUHAMLOMLV-MRXNPFEDSA-N
MW461.61 g/mol
LogP4.05
Rot. Bonds6

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 125075193) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID125075193
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C22H27N3O4S2/c1-13(2)24-19-8-7-17(12-20(19)30-22(24)27)23-21(26)16(5)25(31(6,28)29)18-10-14(3)9-15(4)11-18/h7-13,16H,1-6H3,(H,23,26)/t16-/m1/s1
InChIKeyYNXAHUHAMLOMLV-MRXNPFEDSA-N
XLogP4.05
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100551756
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075075
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534077
4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100559288
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133203707
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550862
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 125074201
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534259
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 126386881

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (CID 125075193) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is YNXAHUHAMLOMLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-13(2)24-19-8-7-17(12-20(19)30-22(24)27)23-21(26)16(5)25(31(6,28)29)18-10-14(3)9-15(4)11-18/h7-13,16H,1-6H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 461.61 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 125075193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).