4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

C23H32N4O3S — CID 134015012

IUPAC4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-23(2,3)20-4-6-21(7-5-20)31(29,30)25-13-10-22(28)27-16-14-26(15-17-27)18-19-8-11-24-12-9-19/h4-9,11-12,25H,10,13-18H2,1-3H3
InChIKeyMNBCVGIKUYBKBS-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.39
Rot. Bonds7

About 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 134015012) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID134015012
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-23(2,3)20-4-6-21(7-5-20)31(29,30)25-13-10-22(28)27-16-14-26(15-17-27)18-19-8-11-24-12-9-19/h4-9,11-12,25H,10,13-18H2,1-3H3
InChIKeyMNBCVGIKUYBKBS-UHFFFAOYSA-N
XLogP2.39
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24543629
4-tert-butyl-N-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 55588604
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
N-methyl-4-[3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 42572717
4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 124892637
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 24552345
N-(4-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 17149179

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 134015012) is 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is MNBCVGIKUYBKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-23(2,3)20-4-6-21(7-5-20)31(29,30)25-13-10-22(28)27-16-14-26(15-17-27)18-19-8-11-24-12-9-19/h4-9,11-12,25H,10,13-18H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 134015012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).