3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C29H31F2N3O4S — CID 98381430

IUPAC3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31F2N3O4S/c30-24-10-6-21(7-11-24)28(22-8-12-25(31)13-9-22)33-14-16-34(17-15-33)29(35)23-3-1-5-27(19-23)39(36,37)32-20-26-4-2-18-38-26/h1,3,5-13,19,26,28,32H,2,4,14-18,20H2/t26-/m0/s1
InChIKeyPSVWPHZTRNZCKJ-SANMLTNESA-N
MW555.65 g/mol
LogP3.97
Rot. Bonds8

About 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98381430) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98381430
Molecular FormulaC29H31F2N3O4S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC Name3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31F2N3O4S/c30-24-10-6-21(7-11-24)28(22-8-12-25(31)13-9-22)33-14-16-34(17-15-33)29(35)23-3-1-5-27(19-23)39(36,37)32-20-26-4-2-18-38-26/h1,3,5-13,19,26,28,32H,2,4,14-18,20H2/t26-/m0/s1
InChIKeyPSVWPHZTRNZCKJ-SANMLTNESA-N
XLogP3.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 29218312
N-[1-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24639119
3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 109063902
3-(4-methylsulfonylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55822182
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55851242
3-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 136519074
ethyl 1-[3-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 43002481
N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 72896002
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
3-(2,5-dimethylmorpholine-4-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55586374

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98381430) is 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is PSVWPHZTRNZCKJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c30-24-10-6-21(7-11-24)28(22-8-12-25(31)13-9-22)33-14-16-34(17-15-33)29(35)23-3-1-5-27(19-23)39(36,37)32-20-26-4-2-18-38-26/h1,3,5-13,19,26,28,32H,2,4,14-18,20H2/t26-/m0/s1.
What are the key properties of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 555.65 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98381430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).