(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C21H25N3O4S2 — CID 100534318

IUPAC(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O4S2/c1-6-17(24(30(5,27)28)16-10-13(2)9-14(3)11-16)20(25)22-15-7-8-18-19(12-15)29-21(26)23(18)4/h7-12,17H,6H2,1-5H3,(H,22,25)/t17-/m0/s1
InChIKeyIALIBEVIHITZMP-KRWDZBQOSA-N
MW447.58 g/mol
LogP3.40
Rot. Bonds6

About (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100534318) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100534318
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O4S2/c1-6-17(24(30(5,27)28)16-10-13(2)9-14(3)11-16)20(25)22-15-7-8-18-19(12-15)29-21(26)23(18)4/h7-12,17H,6H2,1-5H3,(H,22,25)/t17-/m0/s1
InChIKeyIALIBEVIHITZMP-KRWDZBQOSA-N
XLogP3.40
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133203721
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534381
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534520
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546302
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546309
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534077
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 125075193
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100534318) is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is IALIBEVIHITZMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-6-17(24(30(5,27)28)16-10-13(2)9-14(3)11-16)20(25)22-15-7-8-18-19(12-15)29-21(26)23(18)4/h7-12,17H,6H2,1-5H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 447.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100534318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).