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

C25H27ClF2N4O3S2 — CID 11649874

IUPACN-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2sc(C(C)N(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)nc2C)CC1
InChIInChI=1S/C25H27ClF2N4O3S2/c1-16-24(15-30-10-12-31(13-11-30)18(3)33)36-25(29-16)17(2)32(23-14-20(27)6-9-22(23)28)37(34,35)21-7-4-19(26)5-8-21/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyBDPASHLVZAFUTC-UHFFFAOYSA-N
MW569.10 g/mol
LogP5.00
Rot. Bonds7

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

N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide (PubChem CID 11649874) has the molecular formula C25H27ClF2N4O3S2 and a molecular weight of 569.10 g/mol. Its IUPAC name is N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
PubChem CID11649874
Molecular FormulaC25H27ClF2N4O3S2
Molecular Weight569.10 g/mol
Exact Mass568.12
IUPAC NameN-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2sc(C(C)N(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)nc2C)CC1
InChIInChI=1S/C25H27ClF2N4O3S2/c1-16-24(15-30-10-12-31(13-11-30)18(3)33)36-25(29-16)17(2)32(23-14-20(27)6-9-22(23)28)37(34,35)21-7-4-19(26)5-8-21/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyBDPASHLVZAFUTC-UHFFFAOYSA-N
XLogP5.00
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide (CID 11649874) is N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide is CC(=O)N1CCN(Cc2sc(C(C)N(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)nc2C)CC1.
What is the InChIKey of N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The InChIKey is BDPASHLVZAFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O3S2/c1-16-24(15-30-10-12-31(13-11-30)18(3)33)36-25(29-16)17(2)32(23-14-20(27)6-9-22(23)28)37(34,35)21-7-4-19(26)5-8-21/h4-9,14,17H,10-13,15H2,1-3H3.
What are the key properties of N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide has a molecular weight of 569.10 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 11649874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).