N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide

C23H31N3O3S — CID 178113302

IUPACN-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(CC(=O)N3CCNCC3)cc2)c1
InChIInChI=1S/C23H31N3O3S/c1-17-5-10-21(30(28,29)25-23(2,3)4)20(15-17)19-8-6-18(7-9-19)16-22(27)26-13-11-24-12-14-26/h5-10,15,24-25H,11-14,16H2,1-4H3
InChIKeyVPUYXCVCXWAIRY-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.71
Rot. Bonds5

About N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide

N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide (PubChem CID 178113302) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide
PubChem CID178113302
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(CC(=O)N3CCNCC3)cc2)c1
InChIInChI=1S/C23H31N3O3S/c1-17-5-10-21(30(28,29)25-23(2,3)4)20(15-17)19-8-6-18(7-9-19)16-22(27)26-13-11-24-12-14-26/h5-10,15,24-25H,11-14,16H2,1-4H3
InChIKeyVPUYXCVCXWAIRY-UHFFFAOYSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide (CID 178113302) is N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(CC(=O)N3CCNCC3)cc2)c1.
What is the InChIKey of N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide?
The InChIKey is VPUYXCVCXWAIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-5-10-21(30(28,29)25-23(2,3)4)20(15-17)19-8-6-18(7-9-19)16-22(27)26-13-11-24-12-14-26/h5-10,15,24-25H,11-14,16H2,1-4H3.
What are the key properties of N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide?
N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 178113302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).