4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

C32H33ClF2N4O3S2 — CID 11643199

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ncc(CCC(=O)N2CCN(CCc3ccccc3)CC2)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H33ClF2N4O3S2/c1-23(39(30-21-26(34)9-13-29(30)35)44(41,42)28-11-7-25(33)8-12-28)32-36-22-27(43-32)10-14-31(40)38-19-17-37(18-20-38)16-15-24-5-3-2-4-6-24/h2-9,11-13,21-23H,10,14-20H2,1H3
InChIKeyJIONMAOBAZBHMU-UHFFFAOYSA-N
MW659.22 g/mol
LogP6.35
Rot. Bonds11

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11643199) has the molecular formula C32H33ClF2N4O3S2 and a molecular weight of 659.22 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11643199
Molecular FormulaC32H33ClF2N4O3S2
Molecular Weight659.22 g/mol
Exact Mass658.17
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ncc(CCC(=O)N2CCN(CCc3ccccc3)CC2)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H33ClF2N4O3S2/c1-23(39(30-21-26(34)9-13-29(30)35)44(41,42)28-11-7-25(33)8-12-28)32-36-22-27(43-32)10-14-31(40)38-19-17-37(18-20-38)16-15-24-5-3-2-4-6-24/h2-9,11-13,21-23H,10,14-20H2,1H3
InChIKeyJIONMAOBAZBHMU-UHFFFAOYSA-N
XLogP6.35
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.22
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 11497540
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-oxopropyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 11518448
N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
CID 11519537
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide
CID 11628369
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 11628494
4-chloro-N-(2,5-difluorophenyl)-N-[1-(5-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 11641688
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
CID 11648768
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
1-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
CID 11657540
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 11692524
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 11699774
1-[[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 11706695

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11643199) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is CC(c1ncc(CCC(=O)N2CCN(CCc3ccccc3)CC2)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-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is JIONMAOBAZBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N4O3S2/c1-23(39(30-21-26(34)9-13-29(30)35)44(41,42)28-11-7-25(33)8-12-28)32-36-22-27(43-32)10-14-31(40)38-19-17-37(18-20-38)16-15-24-5-3-2-4-6-24/h2-9,11-13,21-23H,10,14-20H2,1H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 659.22 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11643199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).