5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H25BrFN5O2S2 — CID 129251520

IUPAC5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Br)c(NCCCCNC[C@@H]2CCCN2)cc1F
InChIInChI=1S/C18H25BrFN5O2S2/c19-14-10-17(29(26,27)25-18-24-8-9-28-18)15(20)11-16(14)23-6-2-1-5-21-12-13-4-3-7-22-13/h8-11,13,21-23H,1-7,12H2,(H,24,25)/t13-/m0/s1
InChIKeyLHFUFFCKYLUOOJ-ZDUSSCGKSA-N
MW506.47 g/mol
LogP3.38
Rot. Bonds11

About 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129251520) has the molecular formula C18H25BrFN5O2S2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129251520
Molecular FormulaC18H25BrFN5O2S2
Molecular Weight506.47 g/mol
Exact Mass505.06
IUPAC Name5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Br)c(NCCCCNC[C@@H]2CCCN2)cc1F
InChIInChI=1S/C18H25BrFN5O2S2/c19-14-10-17(29(26,27)25-18-24-8-9-28-18)15(20)11-16(14)23-6-2-1-5-21-12-13-4-3-7-22-13/h8-11,13,21-23H,1-7,12H2,(H,24,25)/t13-/m0/s1
InChIKeyLHFUFFCKYLUOOJ-ZDUSSCGKSA-N
XLogP3.38
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129251520) is 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Br)c(NCCCCNC[C@@H]2CCCN2)cc1F.
What is the InChIKey of 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LHFUFFCKYLUOOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25BrFN5O2S2/c19-14-10-17(29(26,27)25-18-24-8-9-28-18)15(20)11-16(14)23-6-2-1-5-21-12-13-4-3-7-22-13/h8-11,13,21-23H,1-7,12H2,(H,24,25)/t13-/m0/s1.
What are the key properties of 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 506.47 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129251520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).