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

C26H28FN3O4S — CID 18574759

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-19-15-21(27)8-10-26(19)35(31,32)28-17-23(20-7-9-24-25(16-20)34-18-33-24)30-13-11-29(12-14-30)22-5-3-2-4-6-22/h2-10,15-16,23,28H,11-14,17-18H2,1H3
InChIKeyKIDHZGWVUJOHFF-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.70
Rot. Bonds7

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

N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 18574759) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID18574759
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-19-15-21(27)8-10-26(19)35(31,32)28-17-23(20-7-9-24-25(16-20)34-18-33-24)30-13-11-29(12-14-30)22-5-3-2-4-6-22/h2-10,15-16,23,28H,11-14,17-18H2,1H3
InChIKeyKIDHZGWVUJOHFF-UHFFFAOYSA-N
XLogP3.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 18574759) is N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is KIDHZGWVUJOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-19-15-21(27)8-10-26(19)35(31,32)28-17-23(20-7-9-24-25(16-20)34-18-33-24)30-13-11-29(12-14-30)22-5-3-2-4-6-22/h2-10,15-16,23,28H,11-14,17-18H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 497.59 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 18574759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).