3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C18H16FN3O3S2 — CID 4606706

IUPAC3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O3S2/c19-13-5-3-4-12(10-13)17(23)21-18-20-15-7-6-14(11-16(15)26-18)27(24,25)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9H2,(H,20,21,23)
InChIKeyROFMPYGJBZTCAG-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.47
Rot. Bonds4

About 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4606706) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4606706
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O3S2/c19-13-5-3-4-12(10-13)17(23)21-18-20-15-7-6-14(11-16(15)26-18)27(24,25)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9H2,(H,20,21,23)
InChIKeyROFMPYGJBZTCAG-UHFFFAOYSA-N
XLogP3.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 4606706) is 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ROFMPYGJBZTCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c19-13-5-3-4-12(10-13)17(23)21-18-20-15-7-6-14(11-16(15)26-18)27(24,25)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9H2,(H,20,21,23).
What are the key properties of 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4606706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).