4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

C23H27ClFN3O4S — CID 42907637

IUPAC4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(CC3CCCO3)CC2)c1
InChIInChI=1S/C23H27ClFN3O4S/c1-26(18-6-4-17(25)5-7-18)33(30,31)20-8-9-22(24)21(15-20)23(29)28-12-10-27(11-13-28)16-19-3-2-14-32-19/h4-9,15,19H,2-3,10-14,16H2,1H3
InChIKeyLWXFVKQDWUHNDT-UHFFFAOYSA-N
MW496.00 g/mol
LogP3.24
Rot. Bonds6

About 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 42907637) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID42907637
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(CC3CCCO3)CC2)c1
InChIInChI=1S/C23H27ClFN3O4S/c1-26(18-6-4-17(25)5-7-18)33(30,31)20-8-9-22(24)21(15-20)23(29)28-12-10-27(11-13-28)16-19-3-2-14-32-19/h4-9,15,19H,2-3,10-14,16H2,1H3
InChIKeyLWXFVKQDWUHNDT-UHFFFAOYSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (CID 42907637) is 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(CC3CCCO3)CC2)c1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is LWXFVKQDWUHNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c1-26(18-6-4-17(25)5-7-18)33(30,31)20-8-9-22(24)21(15-20)23(29)28-12-10-27(11-13-28)16-19-3-2-14-32-19/h4-9,15,19H,2-3,10-14,16H2,1H3.
What are the key properties of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 496.00 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 42907637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).