N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide

C25H26FN3O4S — CID 30674174

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C25H26FN3O4S/c26-21-8-4-5-9-22(21)28-12-14-29(15-13-28)23(19-10-11-24-25(16-19)33-18-32-24)17-27-34(30,31)20-6-2-1-3-7-20/h1-11,16,23,27H,12-15,17-18H2/t23-/m0/s1
InChIKeyYVRLDSNAXBAOIB-QHCPKHFHSA-N
MW483.57 g/mol
LogP3.40
Rot. Bonds7

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 30674174) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
PubChem CID30674174
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C25H26FN3O4S/c26-21-8-4-5-9-22(21)28-12-14-29(15-13-28)23(19-10-11-24-25(16-19)33-18-32-24)17-27-34(30,31)20-6-2-1-3-7-20/h1-11,16,23,27H,12-15,17-18H2/t23-/m0/s1
InChIKeyYVRLDSNAXBAOIB-QHCPKHFHSA-N
XLogP3.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide (CID 30674174) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide is O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccccc1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is YVRLDSNAXBAOIB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c26-21-8-4-5-9-22(21)28-12-14-29(15-13-28)23(19-10-11-24-25(16-19)33-18-32-24)17-27-34(30,31)20-6-2-1-3-7-20/h1-11,16,23,27H,12-15,17-18H2/t23-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 483.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 30674174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).