N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide

C23H25N5O4S — CID 2545143

IUPACN-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C23H25N5O4S/c1-26(19-7-9-20(32-2)10-8-19)33(30,31)21-6-3-5-18(17-21)22(29)27-13-15-28(16-14-27)23-24-11-4-12-25-23/h3-12,17H,13-16H2,1-2H3
InChIKeyMXEOQIVEONYMQW-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.27
Rot. Bonds6

About N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide

N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 2545143) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID2545143
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C23H25N5O4S/c1-26(19-7-9-20(32-2)10-8-19)33(30,31)21-6-3-5-18(17-21)22(29)27-13-15-28(16-14-27)23-24-11-4-12-25-23/h3-12,17H,13-16H2,1-2H3
InChIKeyMXEOQIVEONYMQW-UHFFFAOYSA-N
XLogP2.27
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide (CID 2545143) is N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is MXEOQIVEONYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-26(19-7-9-20(32-2)10-8-19)33(30,31)21-6-3-5-18(17-21)22(29)27-13-15-28(16-14-27)23-24-11-4-12-25-23/h3-12,17H,13-16H2,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide?
N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 467.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 2545143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).