N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide

C26H28FN3O4S — CID 4229425

IUPACN-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-3-19-4-7-21(8-5-19)28-26(31)20-6-13-24(27)25(18-20)35(32,33)30-16-14-29(15-17-30)22-9-11-23(34-2)12-10-22/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)
InChIKeyMDKXIUDUHHNLGS-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.16
Rot. Bonds7

About N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide

N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 4229425) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID4229425
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-3-19-4-7-21(8-5-19)28-26(31)20-6-13-24(27)25(18-20)35(32,33)30-16-14-29(15-17-30)22-9-11-23(34-2)12-10-22/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)
InChIKeyMDKXIUDUHHNLGS-UHFFFAOYSA-N
XLogP4.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide (CID 4229425) is N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide is CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is MDKXIUDUHHNLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-3-19-4-7-21(8-5-19)28-26(31)20-6-13-24(27)25(18-20)35(32,33)30-16-14-29(15-17-30)22-9-11-23(34-2)12-10-22/h4-13,18H,3,14-17H2,1-2H3,(H,28,31).
What are the key properties of N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 497.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-fluoro-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 4229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).