N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane

C33H35F3N6O4S — CID 142145466

IUPACN-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
SMILESCC.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5cccc(C(F)(F)CF)c5)cc4)n3)cc2)CC1
InChIInChI=1S/C31H29F3N6O4S.C2H6/c1-21(41)39-15-17-40(18-16-39)29(42)23-7-9-25(10-8-23)36-30-35-14-13-28(37-30)22-5-11-26(12-6-22)38-45(43,44)27-4-2-3-24(19-27)31(33,34)20-32;1-2/h2-14,19,38H,15-18,20H2,1H3,(H,35,36,37);1-2H3
InChIKeyBLIGTGZNDWSVPQ-UHFFFAOYSA-N
MW668.74 g/mol
LogP6.08
Rot. Bonds9

About N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane

N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane (PubChem CID 142145466) has the molecular formula C33H35F3N6O4S and a molecular weight of 668.74 g/mol. Its IUPAC name is N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
PubChem CID142145466
Molecular FormulaC33H35F3N6O4S
Molecular Weight668.74 g/mol
Exact Mass668.24
IUPAC NameN-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
SMILESCC.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5cccc(C(F)(F)CF)c5)cc4)n3)cc2)CC1
InChIInChI=1S/C31H29F3N6O4S.C2H6/c1-21(41)39-15-17-40(18-16-39)29(42)23-7-9-25(10-8-23)36-30-35-14-13-28(37-30)22-5-11-26(12-6-22)38-45(43,44)27-4-2-3-24(19-27)31(33,34)20-32;1-2/h2-14,19,38H,15-18,20H2,1H3,(H,35,36,37);1-2H3
InChIKeyBLIGTGZNDWSVPQ-UHFFFAOYSA-N
XLogP6.08
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 58716591
chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142946364
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142145366

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane?
The IUPAC name of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane (CID 142145466) is N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane.
What is the SMILES notation for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane?
The canonical SMILES for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane is CC.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5cccc(C(F)(F)CF)c5)cc4)n3)cc2)CC1.
What is the InChIKey of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane?
The InChIKey is BLIGTGZNDWSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4S.C2H6/c1-21(41)39-15-17-40(18-16-39)29(42)23-7-9-25(10-8-23)36-30-35-14-13-28(37-30)22-5-11-26(12-6-22)38-45(43,44)27-4-2-3-24(19-27)31(33,34)20-32;1-2/h2-14,19,38H,15-18,20H2,1H3,(H,35,36,37);1-2H3.
What are the key properties of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane?
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane has a molecular weight of 668.74 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane is sourced from PubChem (CID 142145466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).