N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide

C18H18FN3O3S2 — CID 46379279

IUPACN-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cc(F)ccc3C)ccc2s1
InChIInChI=1S/C18H18FN3O3S2/c1-3-4-17(23)21-18-20-14-10-13(7-8-15(14)26-18)22-27(24,25)16-9-12(19)6-5-11(16)2/h5-10,22H,3-4H2,1-2H3,(H,20,21,23)
InChIKeyZNMVTHLUYQDRFR-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.28
Rot. Bonds6

About N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide

N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46379279) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide
PubChem CID46379279
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC NameN-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cc(F)ccc3C)ccc2s1
InChIInChI=1S/C18H18FN3O3S2/c1-3-4-17(23)21-18-20-14-10-13(7-8-15(14)26-18)22-27(24,25)16-9-12(19)6-5-11(16)2/h5-10,22H,3-4H2,1-2H3,(H,20,21,23)
InChIKeyZNMVTHLUYQDRFR-UHFFFAOYSA-N
XLogP4.28
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2,5-difluorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971871
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20971965
N-[2-(butanoylamino)-1,3-benzothiazol-5-yl]-2-fluorobenzamide
CID 46328841
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-[5-[(2,4,6-trimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971882
2,5-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 852255
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46379311

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide (CID 46379279) is N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cc(F)ccc3C)ccc2s1.
What is the InChIKey of N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is ZNMVTHLUYQDRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-3-4-17(23)21-18-20-14-10-13(7-8-15(14)26-18)22-27(24,25)16-9-12(19)6-5-11(16)2/h5-10,22H,3-4H2,1-2H3,(H,20,21,23).
What are the key properties of N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide?
N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 407.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-fluoro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46379279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).