4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C25H28FN5O3S — CID 46637296

IUPAC4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C25H28FN5O3S/c1-17(2)24-27-18(3)16-23(28-24)30-12-14-31(15-13-30)25(32)19-4-8-21(9-5-19)29-35(33,34)22-10-6-20(26)7-11-22/h4-11,16-17,29H,12-15H2,1-3H3
InChIKeyISFFRUXKKUAKFH-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.81
Rot. Bonds6

About 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 46637296) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID46637296
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C25H28FN5O3S/c1-17(2)24-27-18(3)16-23(28-24)30-12-14-31(15-13-30)25(32)19-4-8-21(9-5-19)29-35(33,34)22-10-6-20(26)7-11-22/h4-11,16-17,29H,12-15H2,1-3H3
InChIKeyISFFRUXKKUAKFH-UHFFFAOYSA-N
XLogP3.81
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 18120121
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
N-[2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55560064
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41429722
4-fluoro-N-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 134014869
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55843459
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 46637296) is 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is Cc1cc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)nc(C(C)C)n1.
What is the InChIKey of 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is ISFFRUXKKUAKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-17(2)24-27-18(3)16-23(28-24)30-12-14-31(15-13-30)25(32)19-4-8-21(9-5-19)29-35(33,34)22-10-6-20(26)7-11-22/h4-11,16-17,29H,12-15H2,1-3H3.
What are the key properties of 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 497.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46637296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).