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

C22H27N3O5S2 — CID 100559058

IUPAC4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCOc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O
InChIInChI=1S/C22H27N3O5S2/c1-15(2)25-18-12-11-16(14-20(18)31-22(25)27)23-21(26)10-7-13-24(32(4,28)29)17-8-5-6-9-19(17)30-3/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,23,26)
InChIKeyCCQUCFOPZXWVIY-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.84
Rot. Bonds9

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

4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100559058) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
PubChem CID100559058
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCOc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O
InChIInChI=1S/C22H27N3O5S2/c1-15(2)25-18-12-11-16(14-20(18)31-22(25)27)23-21(26)10-7-13-24(32(4,28)29)17-8-5-6-9-19(17)30-3/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,23,26)
InChIKeyCCQUCFOPZXWVIY-UHFFFAOYSA-N
XLogP3.84
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288261
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550475
1-(2-methoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)urea
CID 100561516
2-(2-methoxyphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244855
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
2-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560197
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552529
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552758
3-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)naphthalene-2-carboxamide
CID 100557188
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550553
N-[(2S)-butan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132825

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (CID 100559058) is 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is COc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O.
What is the InChIKey of 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is CCQUCFOPZXWVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-15(2)25-18-12-11-16(14-20(18)31-22(25)27)23-21(26)10-7-13-24(32(4,28)29)17-8-5-6-9-19(17)30-3/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,23,26).
What are the key properties of 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 477.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100559058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).