4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide

C18H19F5N4O2S2 — CID 118109287

IUPAC4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1ccc(NC[C@@H]2CCN3CC(F)CC23)c(C(F)(F)F)c1
InChIInChI=1S/C18H19F5N4O2S2/c19-11-5-15-10(3-4-27(15)9-11)7-24-14-2-1-12(6-13(14)18(21,22)23)31(28,29)26-17-25-8-16(20)30-17/h1-2,6,8,10-11,15,24H,3-5,7,9H2,(H,25,26)/t10-,11?,15?/m0/s1
InChIKeyCLMBAYLMBRZEFB-NLTNOIMHSA-N
MW482.50 g/mol
LogP3.95
Rot. Bonds6

About 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide

4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 118109287) has the molecular formula C18H19F5N4O2S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID118109287
Molecular FormulaC18H19F5N4O2S2
Molecular Weight482.50 g/mol
Exact Mass482.09
IUPAC Name4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1ccc(NC[C@@H]2CCN3CC(F)CC23)c(C(F)(F)F)c1
InChIInChI=1S/C18H19F5N4O2S2/c19-11-5-15-10(3-4-27(15)9-11)7-24-14-2-1-12(6-13(14)18(21,22)23)31(28,29)26-17-25-8-16(20)30-17/h1-2,6,8,10-11,15,24H,3-5,7,9H2,(H,25,26)/t10-,11?,15?/m0/s1
InChIKeyCLMBAYLMBRZEFB-NLTNOIMHSA-N
XLogP3.95
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 118109287) is 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ncc(F)s1)c1ccc(NC[C@@H]2CCN3CC(F)CC23)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CLMBAYLMBRZEFB-NLTNOIMHSA-N. The full InChI is InChI=1S/C18H19F5N4O2S2/c19-11-5-15-10(3-4-27(15)9-11)7-24-14-2-1-12(6-13(14)18(21,22)23)31(28,29)26-17-25-8-16(20)30-17/h1-2,6,8,10-11,15,24H,3-5,7,9H2,(H,25,26)/t10-,11?,15?/m0/s1.
What are the key properties of 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 482.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118109287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).