2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline

C20H25F2N3O2S — CID 18508983

IUPAC2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
SMILESCCCNc1cc(N2CCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N3O2S/c1-3-8-23-19-13-15(25-11-9-24(2)10-12-25)4-7-20(19)28(26,27)16-5-6-17(21)18(22)14-16/h4-7,13-14,23H,3,8-12H2,1-2H3
InChIKeyKULLHJVWQWHXEV-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.37
Rot. Bonds6

About 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline

2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline (PubChem CID 18508983) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
PubChem CID18508983
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
SMILESCCCNc1cc(N2CCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N3O2S/c1-3-8-23-19-13-15(25-11-9-24(2)10-12-25)4-7-20(19)28(26,27)16-5-6-17(21)18(22)14-16/h4-7,13-14,23H,3,8-12H2,1-2H3
InChIKeyKULLHJVWQWHXEV-UHFFFAOYSA-N
XLogP3.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
CID 18508938
2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
CID 18508930
2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
CID 18508909
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
CID 90802798
N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508923
2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
CID 10269278
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 139271240
N-[2-(ethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-3-fluorobenzenesulfonamide
CID 22272539

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline (CID 18508983) is 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline is CCCNc1cc(N2CCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline?
The InChIKey is KULLHJVWQWHXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-3-8-23-19-13-15(25-11-9-24(2)10-12-25)4-7-20(19)28(26,27)16-5-6-17(21)18(22)14-16/h4-7,13-14,23H,3,8-12H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline?
2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline has a molecular weight of 409.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline is sourced from PubChem (CID 18508983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).