4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide

C25H30ClN5O3S — CID 44524257

IUPAC4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccc(N3CCNCC3)nc2=O)cc1
InChIInChI=1S/C25H30ClN5O3S/c1-25(2,3)19-5-8-21(9-6-19)35(33,34)29-22-16-20(26)7-4-18(22)17-31-13-10-23(28-24(31)32)30-14-11-27-12-15-30/h4-10,13,16,27,29H,11-12,14-15,17H2,1-3H3
InChIKeyJBVKIHNLOMFWIH-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.45
Rot. Bonds6

About 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 44524257) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID44524257
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccc(N3CCNCC3)nc2=O)cc1
InChIInChI=1S/C25H30ClN5O3S/c1-25(2,3)19-5-8-21(9-6-19)35(33,34)29-22-16-20(26)7-4-18(22)17-31-13-10-23(28-24(31)32)30-14-11-27-12-15-30/h4-10,13,16,27,29H,11-12,14-15,17H2,1-3H3
InChIKeyJBVKIHNLOMFWIH-UHFFFAOYSA-N
XLogP3.45
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide (CID 44524257) is 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccc(N3CCNCC3)nc2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is JBVKIHNLOMFWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-25(2,3)19-5-8-21(9-6-19)35(33,34)29-22-16-20(26)7-4-18(22)17-31-13-10-23(28-24(31)32)30-14-11-27-12-15-30/h4-10,13,16,27,29H,11-12,14-15,17H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 516.07 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-chloro-2-[(2-oxo-4-piperazin-1-ylpyrimidin-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44524257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).