N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide

C31H32FN3O2S — CID 46886359

IUPACN-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1
InChIInChI=1S/C31H32FN3O2S/c32-30-13-15-31(16-14-30)38(36,37)35(23-25-5-2-1-3-6-25)24-26-9-11-28(12-10-26)29-8-4-7-27(21-29)22-34-19-17-33-18-20-34/h1-16,21,33H,17-20,22-24H2
InChIKeyLZBKXBZDNHTOOM-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.29
Rot. Bonds9

About N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide

N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 46886359) has the molecular formula C31H32FN3O2S and a molecular weight of 529.68 g/mol. Its IUPAC name is N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID46886359
Molecular FormulaC31H32FN3O2S
Molecular Weight529.68 g/mol
Exact Mass529.22
IUPAC NameN-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1
InChIInChI=1S/C31H32FN3O2S/c32-30-13-15-31(16-14-30)38(36,37)35(23-25-5-2-1-3-6-25)24-26-9-11-28(12-10-26)29-8-4-7-27(21-29)22-34-19-17-33-18-20-34/h1-16,21,33H,17-20,22-24H2
InChIKeyLZBKXBZDNHTOOM-UHFFFAOYSA-N
XLogP5.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(cyclopropylmethyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826270
N-benzyl-N-cyclopropyl-3-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826080
N-benzyl-N-(3-morpholin-4-ylpropyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826019
N-benzyl-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 112788088
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[(4-fluoro-3-phenylphenyl)methyl]piperazine
CID 117429281
1-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 82092036
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319307
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285
N-(1-benzylpiperidin-4-yl)-N,4-diphenylbenzenesulfonamide
CID 10184484
N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20971380

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide (CID 46886359) is N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1.
What is the InChIKey of N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is LZBKXBZDNHTOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2S/c32-30-13-15-31(16-14-30)38(36,37)35(23-25-5-2-1-3-6-25)24-26-9-11-28(12-10-26)29-8-4-7-27(21-29)22-34-19-17-33-18-20-34/h1-16,21,33H,17-20,22-24H2.
What are the key properties of N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide?
N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 529.68 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 46886359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).