(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide

C23H29N3O5S2 — CID 125074201

IUPAC(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29N3O5S2/c1-6-19(26(33(5,29)30)17-9-11-18(12-10-17)31-7-2)22(27)24-16-8-13-20-21(14-16)32-23(28)25(20)15(3)4/h8-15,19H,6-7H2,1-5H3,(H,24,27)/t19-/m1/s1
InChIKeyRBYDEXLXVNDLPI-LJQANCHMSA-N
MW491.64 g/mol
LogP4.23
Rot. Bonds9

About (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 125074201) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
PubChem CID125074201
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29N3O5S2/c1-6-19(26(33(5,29)30)17-9-11-18(12-10-17)31-7-2)22(27)24-16-8-13-20-21(14-16)32-23(28)25(20)15(3)4/h8-15,19H,6-7H2,1-5H3,(H,24,27)/t19-/m1/s1
InChIKeyRBYDEXLXVNDLPI-LJQANCHMSA-N
XLogP4.23
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 125073549
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100527717
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534381
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075075
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100551756
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551973
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
N-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132666195

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (CID 125074201) is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is RBYDEXLXVNDLPI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-6-19(26(33(5,29)30)17-9-11-18(12-10-17)31-7-2)22(27)24-16-8-13-20-21(14-16)32-23(28)25(20)15(3)4/h8-15,19H,6-7H2,1-5H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 491.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 125074201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).