3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide

C21H29N5O3S — CID 56573401

IUPAC3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5O3S/c1-17(2)8-15-30(28,29)24-19-6-4-18(5-7-19)16-20(27)25-11-13-26(14-12-25)21-22-9-3-10-23-21/h3-7,9-10,17,24H,8,11-16H2,1-2H3
InChIKeyRRODAFDPUZXEEJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.16
Rot. Bonds8

About 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide

3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide (PubChem CID 56573401) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide
PubChem CID56573401
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5O3S/c1-17(2)8-15-30(28,29)24-19-6-4-18(5-7-19)16-20(27)25-11-13-26(14-12-25)21-22-9-3-10-23-21/h3-7,9-10,17,24H,8,11-16H2,1-2H3
InChIKeyRRODAFDPUZXEEJ-UHFFFAOYSA-N
XLogP2.16
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
2-(4-methoxyphenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55873034
N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 55647098
methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
CID 55647068
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
6-(dimethylamino)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]pyridazine-3-carboxamide
CID 56511736
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
1-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]indole-2-carboxamide
CID 55873164
3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55672835

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide?
The IUPAC name of 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide (CID 56573401) is 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide?
The InChIKey is RRODAFDPUZXEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-17(2)8-15-30(28,29)24-19-6-4-18(5-7-19)16-20(27)25-11-13-26(14-12-25)21-22-9-3-10-23-21/h3-7,9-10,17,24H,8,11-16H2,1-2H3.
What are the key properties of 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide?
3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 56573401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).