4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H20ClF2N3O5S2 — CID 146254745

IUPAC4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2CCCNCC(O)O)cc1F
InChIInChI=1S/C20H20ClF2N3O5S2/c21-13-3-4-16(12(6-13)2-1-5-24-9-20(27)28)31-17-7-15(23)18(8-14(17)22)33(29,30)26-19-10-32-11-25-19/h3-4,6-8,10-11,20,24,26-28H,1-2,5,9H2
InChIKeyPLICPBOBHPZNAI-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.50
Rot. Bonds11

About 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 146254745) has the molecular formula C20H20ClF2N3O5S2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID146254745
Molecular FormulaC20H20ClF2N3O5S2
Molecular Weight519.98 g/mol
Exact Mass519.05
IUPAC Name4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2CCCNCC(O)O)cc1F
InChIInChI=1S/C20H20ClF2N3O5S2/c21-13-3-4-16(12(6-13)2-1-5-24-9-20(27)28)31-17-7-15(23)18(8-14(17)22)33(29,30)26-19-10-32-11-25-19/h3-4,6-8,10-11,20,24,26-28H,1-2,5,9H2
InChIKeyPLICPBOBHPZNAI-UHFFFAOYSA-N
XLogP3.50
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 146254745) is 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2CCCNCC(O)O)cc1F.
What is the InChIKey of 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is PLICPBOBHPZNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O5S2/c21-13-3-4-16(12(6-13)2-1-5-24-9-20(27)28)31-17-7-15(23)18(8-14(17)22)33(29,30)26-19-10-32-11-25-19/h3-4,6-8,10-11,20,24,26-28H,1-2,5,9H2.
What are the key properties of 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 519.98 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 146254745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).