N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

C22H30FN3O4S2 — CID 90200607

IUPACN-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C22H30FN3O4S2/c1-18(2)16-26(17-19-7-5-4-6-8-19)32(29,30)22-10-9-20(15-21(22)23)24-11-13-25(14-12-24)31(3,27)28/h4-10,15,18H,11-14,16-17H2,1-3H3
InChIKeyUXIVGGYEQLQNEB-UHFFFAOYSA-N
MW483.63 g/mol
LogP2.75
Rot. Bonds8

About N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (PubChem CID 90200607) has the molecular formula C22H30FN3O4S2 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
PubChem CID90200607
Molecular FormulaC22H30FN3O4S2
Molecular Weight483.63 g/mol
Exact Mass483.17
IUPAC NameN-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C22H30FN3O4S2/c1-18(2)16-26(17-19-7-5-4-6-8-19)32(29,30)22-10-9-20(15-21(22)23)24-11-13-25(14-12-24)31(3,27)28/h4-10,15,18H,11-14,16-17H2,1-3H3
InChIKeyUXIVGGYEQLQNEB-UHFFFAOYSA-N
XLogP2.75
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (CID 90200607) is N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is UXIVGGYEQLQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S2/c1-18(2)16-26(17-19-7-5-4-6-8-19)32(29,30)22-10-9-20(15-21(22)23)24-11-13-25(14-12-24)31(3,27)28/h4-10,15,18H,11-14,16-17H2,1-3H3.
What are the key properties of N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 483.63 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 90200607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).