(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C20H22ClN3O5S2 — CID 100534520

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22ClN3O5S2/c1-5-15(24(31(4,27)28)13-7-9-17(29-3)14(21)11-13)19(25)22-12-6-8-16-18(10-12)30-20(26)23(16)2/h6-11,15H,5H2,1-4H3,(H,22,25)/t15-/m0/s1
InChIKeyDZWFHUMTQWYGDF-HNNXBMFYSA-N
MW484.00 g/mol
LogP3.45
Rot. Bonds7

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100534520) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID100534520
Molecular FormulaC20H22ClN3O5S2
Molecular Weight484.00 g/mol
Exact Mass483.07
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22ClN3O5S2/c1-5-15(24(31(4,27)28)13-7-9-17(29-3)14(21)11-13)19(25)22-12-6-8-16-18(10-12)30-20(26)23(16)2/h6-11,15H,5H2,1-4H3,(H,22,25)/t15-/m0/s1
InChIKeyDZWFHUMTQWYGDF-HNNXBMFYSA-N
XLogP3.45
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133203707
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 132667578
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100534520) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-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(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is DZWFHUMTQWYGDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c1-5-15(24(31(4,27)28)13-7-9-17(29-3)14(21)11-13)19(25)22-12-6-8-16-18(10-12)30-20(26)23(16)2/h6-11,15H,5H2,1-4H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 484.00 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100534520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).