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N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide

C29H26BrFN4O3S — CID 166345516

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCC(c4nccc(-c5cccc(F)c5)n4)CC3)c2)c1
InChIInChI=1S/C29H26BrFN4O3S/c1-19-8-9-25(30)27(16-19)34-39(37,38)24-7-3-5-22(18-24)29(36)35-14-11-20(12-15-35)28-32-13-10-26(33-28)21-4-2-6-23(31)17-21/h2-10,13,16-18,20,34H,11-12,14-15H2,1H3
InChIKeyRPVOSJCQZIXJCT-UHFFFAOYSA-N
MW609.52 g/mol
LogP6.17
Rot. Bonds6

About N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide

N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 166345516) has the molecular formula C29H26BrFN4O3S and a molecular weight of 609.52 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID166345516
Molecular FormulaC29H26BrFN4O3S
Molecular Weight609.52 g/mol
Exact Mass608.09
IUPAC NameN-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCC(c4nccc(-c5cccc(F)c5)n4)CC3)c2)c1
InChIInChI=1S/C29H26BrFN4O3S/c1-19-8-9-25(30)27(16-19)34-39(37,38)24-7-3-5-22(18-24)29(36)35-14-11-20(12-15-35)28-32-13-10-26(33-28)21-4-2-6-23(31)17-21/h2-10,13,16-18,20,34H,11-12,14-15H2,1H3
InChIKeyRPVOSJCQZIXJCT-UHFFFAOYSA-N
XLogP6.17
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide (CID 166345516) is N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide is Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCC(c4nccc(-c5cccc(F)c5)n4)CC3)c2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is RPVOSJCQZIXJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN4O3S/c1-19-8-9-25(30)27(16-19)34-39(37,38)24-7-3-5-22(18-24)29(36)35-14-11-20(12-15-35)28-32-13-10-26(33-28)21-4-2-6-23(31)17-21/h2-10,13,16-18,20,34H,11-12,14-15H2,1H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 609.52 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-3-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166345516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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