4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C24H30FN3O6S2 — CID 91599134

IUPAC4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)ccc3OCC3CCC3)CC2)c(F)c1
InChIInChI=1S/C24H30FN3O6S2/c1-35(30,31)19-5-7-22(21(25)15-19)27-9-11-28(12-10-27)24(29)14-18-13-20(36(26,32)33)6-8-23(18)34-16-17-3-2-4-17/h5-8,13,15,17H,2-4,9-12,14,16H2,1H3,(H2,26,32,33)
InChIKeyNZEWXGOQZBKVGJ-UHFFFAOYSA-N
MW539.65 g/mol
LogP1.95
Rot. Bonds8

About 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 91599134) has the molecular formula C24H30FN3O6S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID91599134
Molecular FormulaC24H30FN3O6S2
Molecular Weight539.65 g/mol
Exact Mass539.16
IUPAC Name4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)ccc3OCC3CCC3)CC2)c(F)c1
InChIInChI=1S/C24H30FN3O6S2/c1-35(30,31)19-5-7-22(21(25)15-19)27-9-11-28(12-10-27)24(29)14-18-13-20(36(26,32)33)6-8-23(18)34-16-17-3-2-4-17/h5-8,13,15,17H,2-4,9-12,14,16H2,1H3,(H2,26,32,33)
InChIKeyNZEWXGOQZBKVGJ-UHFFFAOYSA-N
XLogP1.95
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 91599134) is 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is CS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)ccc3OCC3CCC3)CC2)c(F)c1.
What is the InChIKey of 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is NZEWXGOQZBKVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O6S2/c1-35(30,31)19-5-7-22(21(25)15-19)27-9-11-28(12-10-27)24(29)14-18-13-20(36(26,32)33)6-8-23(18)34-16-17-3-2-4-17/h5-8,13,15,17H,2-4,9-12,14,16H2,1H3,(H2,26,32,33).
What are the key properties of 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 91599134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).