N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide

C25H26FN3O4S — CID 30674112

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O4S/c26-20-7-9-22(10-8-20)34(30,31)27-17-23(19-6-11-24-25(16-19)33-18-32-24)29-14-12-28(13-15-29)21-4-2-1-3-5-21/h1-11,16,23,27H,12-15,17-18H2/t23-/m1/s1
InChIKeyIMSKGIIQLCJWGO-HSZRJFAPSA-N
MW483.57 g/mol
LogP3.40
Rot. Bonds7

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 30674112) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID30674112
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O4S/c26-20-7-9-22(10-8-20)34(30,31)27-17-23(19-6-11-24-25(16-19)33-18-32-24)29-14-12-28(13-15-29)21-4-2-1-3-5-21/h1-11,16,23,27H,12-15,17-18H2/t23-/m1/s1
InChIKeyIMSKGIIQLCJWGO-HSZRJFAPSA-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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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 7178033
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344402
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide (CID 30674112) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is IMSKGIIQLCJWGO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c26-20-7-9-22(10-8-20)34(30,31)27-17-23(19-6-11-24-25(16-19)33-18-32-24)29-14-12-28(13-15-29)21-4-2-1-3-5-21/h1-11,16,23,27H,12-15,17-18H2/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide 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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 30674112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).