(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

C18H17F2N3O3S3 — CID 41104070

IUPAC(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H17F2N3O3S3/c1-27-9-8-14(23-29(25,26)16-5-3-2-4-12(16)20)17(24)22-18-21-13-7-6-11(19)10-15(13)28-18/h2-7,10,14,23H,8-9H2,1H3,(H,21,22,24)/t14-/m0/s1
InChIKeyGDDLFVNCCAJWCV-AWEZNQCLSA-N
MW457.55 g/mol
LogP3.61
Rot. Bonds8

About (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 41104070) has the molecular formula C18H17F2N3O3S3 and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID41104070
Molecular FormulaC18H17F2N3O3S3
Molecular Weight457.55 g/mol
Exact Mass457.04
IUPAC Name(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H17F2N3O3S3/c1-27-9-8-14(23-29(25,26)16-5-3-2-4-12(16)20)17(24)22-18-21-13-7-6-11(19)10-15(13)28-18/h2-7,10,14,23H,8-9H2,1H3,(H,21,22,24)/t14-/m0/s1
InChIKeyGDDLFVNCCAJWCV-AWEZNQCLSA-N
XLogP3.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 42906188
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004293
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
N-(4-butylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24537921
2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 55653859
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
N-[4-[[2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]furan-2-carboxamide
CID 55504531

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 41104070) is (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is GDDLFVNCCAJWCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F2N3O3S3/c1-27-9-8-14(23-29(25,26)16-5-3-2-4-12(16)20)17(24)22-18-21-13-7-6-11(19)10-15(13)28-18/h2-7,10,14,23H,8-9H2,1H3,(H,21,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 457.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 41104070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).