N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide

C21H25N3O5S2 — CID 133235090

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)C(C)N(c3cc(C)ccc3OC)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H25N3O5S2/c1-6-23-16-9-8-15(12-19(16)30-21(23)26)22-20(25)14(3)24(31(5,27)28)17-11-13(2)7-10-18(17)29-4/h7-12,14H,6H2,1-5H3,(H,22,25)
InChIKeyKHVKGHNWXHCBLO-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.19
Rot. Bonds7

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 133235090) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
PubChem CID133235090
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
SMILESCCn1c(=O)sc2cc(NC(=O)C(C)N(c3cc(C)ccc3OC)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H25N3O5S2/c1-6-23-16-9-8-15(12-19(16)30-21(23)26)22-20(25)14(3)24(31(5,27)28)17-11-13(2)7-10-18(17)29-4/h7-12,14H,6H2,1-5H3,(H,22,25)
InChIKeyKHVKGHNWXHCBLO-UHFFFAOYSA-N
XLogP3.19
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100541457
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546309
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546302
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546628
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
N-(3-chloro-4-methylphenyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132663881
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100545988
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
(2S)-2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100547532
2-(2,4-dimethylphenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 133235126
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)propanamide
CID 100543193

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide (CID 133235090) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide is CCn1c(=O)sc2cc(NC(=O)C(C)N(c3cc(C)ccc3OC)S(C)(=O)=O)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is KHVKGHNWXHCBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-6-23-16-9-8-15(12-19(16)30-21(23)26)22-20(25)14(3)24(31(5,27)28)17-11-13(2)7-10-18(17)29-4/h7-12,14H,6H2,1-5H3,(H,22,25).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 463.58 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133235090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).