4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C25H32N4O3S — CID 24543629

IUPAC4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C25H32N4O3S/c1-25(2,3)22-8-10-23(11-9-22)33(31,32)27-13-12-24(30)29-16-14-28(15-17-29)19-21-6-4-20(18-26)5-7-21/h4-11,27H,12-17,19H2,1-3H3
InChIKeyAGDRTMVUYCDPDS-UHFFFAOYSA-N
MW468.62 g/mol
LogP2.87
Rot. Bonds7

About 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 24543629) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID24543629
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C25H32N4O3S/c1-25(2,3)22-8-10-23(11-9-22)33(31,32)27-13-12-24(30)29-16-14-28(15-17-29)19-21-6-4-20(18-26)5-7-21/h4-11,27H,12-17,19H2,1-3H3
InChIKeyAGDRTMVUYCDPDS-UHFFFAOYSA-N
XLogP2.87
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 24543629) is 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is AGDRTMVUYCDPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-25(2,3)22-8-10-23(11-9-22)33(31,32)27-13-12-24(30)29-16-14-28(15-17-29)19-21-6-4-20(18-26)5-7-21/h4-11,27H,12-17,19H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 468.62 g/mol, XLogP of 2.87, 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-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 24543629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).