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

C17H16FN3O4S3 — CID 2138957

IUPAC4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S3/c18-12-3-5-13(6-4-12)27(22,23)20-17-19-15-8-7-14(11-16(15)26-17)28(24,25)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,19,20)
InChIKeyIIHQDRFLBRPQEG-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.02
Rot. Bonds5

About 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide

4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 2138957) has the molecular formula C17H16FN3O4S3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID2138957
Molecular FormulaC17H16FN3O4S3
Molecular Weight441.53 g/mol
Exact Mass441.03
IUPAC Name4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S3/c18-12-3-5-13(6-4-12)27(22,23)20-17-19-15-8-7-14(11-16(15)26-17)28(24,25)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,19,20)
InChIKeyIIHQDRFLBRPQEG-UHFFFAOYSA-N
XLogP3.02
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 2138957) is 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is IIHQDRFLBRPQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S3/c18-12-3-5-13(6-4-12)27(22,23)20-17-19-15-8-7-14(11-16(15)26-17)28(24,25)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,19,20).
What are the key properties of 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2138957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).