N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide

C31H28F3N3O3S — CID 158400725

IUPACN-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C31H28F3N3O3S/c32-31(33,34)26-14-10-23(11-15-26)29-9-5-4-6-25(29)22-36-18-20-37(21-19-36)27-16-12-24(13-17-27)30(38)35-41(39,40)28-7-2-1-3-8-28/h1-17H,18-22H2,(H,35,38)
InChIKeyGYBLGCHVLLQGSV-UHFFFAOYSA-N
MW579.64 g/mol
LogP5.81
Rot. Bonds7

About N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide

N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 158400725) has the molecular formula C31H28F3N3O3S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID158400725
Molecular FormulaC31H28F3N3O3S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC NameN-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C31H28F3N3O3S/c32-31(33,34)26-14-10-23(11-15-26)29-9-5-4-6-25(29)22-36-18-20-37(21-19-36)27-16-12-24(13-17-27)30(38)35-41(39,40)28-7-2-1-3-8-28/h1-17H,18-22H2,(H,35,38)
InChIKeyGYBLGCHVLLQGSV-UHFFFAOYSA-N
XLogP5.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide (CID 158400725) is N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is GYBLGCHVLLQGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3S/c32-31(33,34)26-14-10-23(11-15-26)29-9-5-4-6-25(29)22-36-18-20-37(21-19-36)27-16-12-24(13-17-27)30(38)35-41(39,40)28-7-2-1-3-8-28/h1-17H,18-22H2,(H,35,38).
What are the key properties of N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 579.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 158400725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).