(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone

C28H24F2N4O3S — CID 129042741

IUPAC(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
SMILESCOc1cc(NSc2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H24F2N4O3S/c1-37-24-17-20(32-38-25-6-2-4-18-5-3-11-31-26(18)25)8-9-21(24)28(36)34-14-12-33(13-15-34)27(35)19-7-10-22(29)23(30)16-19/h2-11,16-17,32H,12-15H2,1H3
InChIKeyIOLBHITTZLEPDP-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.24
Rot. Bonds6

About (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone (PubChem CID 129042741) has the molecular formula C28H24F2N4O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
PubChem CID129042741
Molecular FormulaC28H24F2N4O3S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
SMILESCOc1cc(NSc2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H24F2N4O3S/c1-37-24-17-20(32-38-25-6-2-4-18-5-3-11-31-26(18)25)8-9-21(24)28(36)34-14-12-33(13-15-34)27(35)19-7-10-22(29)23(30)16-19/h2-11,16-17,32H,12-15H2,1H3
InChIKeyIOLBHITTZLEPDP-UHFFFAOYSA-N
XLogP5.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
CID 129042584
pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545364
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone
CID 146321560

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone (CID 129042741) is (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone is COc1cc(NSc2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone?
The InChIKey is IOLBHITTZLEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3S/c1-37-24-17-20(32-38-25-6-2-4-18-5-3-11-31-26(18)25)8-9-21(24)28(36)34-14-12-33(13-15-34)27(35)19-7-10-22(29)23(30)16-19/h2-11,16-17,32H,12-15H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone has a molecular weight of 534.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129042741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).