N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline

C20H25F2N3O2S — CID 56553419

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCCN1CCN(Cc2ccccc2)CC1)C(F)F
InChIInChI=1S/C20H25F2N3O2S/c21-20(22)28(26,27)19-9-5-4-8-18(19)23-10-11-24-12-14-25(15-13-24)16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2
InChIKeyHESMVHPFTOTHQQ-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.91
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline (PubChem CID 56553419) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
PubChem CID56553419
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCCN1CCN(Cc2ccccc2)CC1)C(F)F
InChIInChI=1S/C20H25F2N3O2S/c21-20(22)28(26,27)19-9-5-4-8-18(19)23-10-11-24-12-14-25(15-13-24)16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2
InChIKeyHESMVHPFTOTHQQ-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethylsulfonyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]aniline
CID 133300118
N-[2-(difluoromethylsulfonyl)phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 55468782
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
CID 43455408
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
5-[2-(4-benzylpiperazin-1-yl)ethylamino]-4-chloro-2-phenylpyridazin-3-one
CID 17489044
2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256
N-[2-(4-benzylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 34247451

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline (CID 56553419) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCCN1CCN(Cc2ccccc2)CC1)C(F)F.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
The InChIKey is HESMVHPFTOTHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c21-20(22)28(26,27)19-9-5-4-8-18(19)23-10-11-24-12-14-25(15-13-24)16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline has a molecular weight of 409.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 56553419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).