4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide

C21H21ClF2N2O3S2 — CID 11554892

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
SMILESCCC(c1nc(C)c(CCO)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2N2O3S2/c1-3-18(21-25-13(2)20(30-21)10-11-27)26(19-12-15(23)6-9-17(19)24)31(28,29)16-7-4-14(22)5-8-16/h4-9,12,18,27H,3,10-11H2,1-2H3
InChIKeyZREKYHCTEGRGRM-UHFFFAOYSA-N
MW486.99 g/mol
LogP5.26
Rot. Bonds8

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide (PubChem CID 11554892) has the molecular formula C21H21ClF2N2O3S2 and a molecular weight of 486.99 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
PubChem CID11554892
Molecular FormulaC21H21ClF2N2O3S2
Molecular Weight486.99 g/mol
Exact Mass486.07
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
SMILESCCC(c1nc(C)c(CCO)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2N2O3S2/c1-3-18(21-25-13(2)20(30-21)10-11-27)26(19-12-15(23)6-9-17(19)24)31(28,29)16-7-4-14(22)5-8-16/h4-9,12,18,27H,3,10-11H2,1-2H3
InChIKeyZREKYHCTEGRGRM-UHFFFAOYSA-N
XLogP5.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11497568
CID 11497568
CID 11504753
CID 11504753
CID 11505234
CID 11505234
CID 11519358
CID 11519358
CID 11519564
CID 11519564
CID 11555538
CID 11555538
CID 11576107
CID 11576107
CID 11576463
CID 11576463
CID 11577163
CID 11577163
CID 11577456
CID 11577456
CID 11584567
CID 11584567
CID 11590969
CID 11590969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide (CID 11554892) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide is CCC(c1nc(C)c(CCO)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
The InChIKey is ZREKYHCTEGRGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3S2/c1-3-18(21-25-13(2)20(30-21)10-11-27)26(19-12-15(23)6-9-17(19)24)31(28,29)16-7-4-14(22)5-8-16/h4-9,12,18,27H,3,10-11H2,1-2H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide has a molecular weight of 486.99 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 11554892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).