N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide

C22H23N5O3S — CID 2343643

IUPACN-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C22H23N5O3S/c1-17-3-7-19(8-4-17)25-31(29,30)20-9-5-18(6-10-20)21(28)26-13-15-27(16-14-26)22-23-11-2-12-24-22/h2-12,25H,13-16H2,1H3
InChIKeyCKIOQIXNKLNHDA-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.55
Rot. Bonds5

About N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide

N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 2343643) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID2343643
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C22H23N5O3S/c1-17-3-7-19(8-4-17)25-31(29,30)20-9-5-18(6-10-20)21(28)26-13-15-27(16-14-26)22-23-11-2-12-24-22/h2-12,25H,13-16H2,1H3
InChIKeyCKIOQIXNKLNHDA-UHFFFAOYSA-N
XLogP2.55
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide (CID 2343643) is N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is CKIOQIXNKLNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-17-3-7-19(8-4-17)25-31(29,30)20-9-5-18(6-10-20)21(28)26-13-15-27(16-14-26)22-23-11-2-12-24-22/h2-12,25H,13-16H2,1H3.
What are the key properties of N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 2343643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).