N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide

C20H25F2N3O4S — CID 67025968

IUPACN-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H25F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,17,23,26H,8-11,13-14H2,1H3
InChIKeyZSHDMXAKGBPTNB-UHFFFAOYSA-N
MW441.50 g/mol
LogP1.90
Rot. Bonds8

About N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 67025968) has the molecular formula C20H25F2N3O4S and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID67025968
Molecular FormulaC20H25F2N3O4S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC NameN-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H25F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,17,23,26H,8-11,13-14H2,1H3
InChIKeyZSHDMXAKGBPTNB-UHFFFAOYSA-N
XLogP1.90
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane
CID 143892719
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
N-[4-[(2R)-2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]methanesulfonamide
CID 97013591
N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67250300
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]urea
CID 67250924
N-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide
CID 18559038
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
N-[4-[3-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67248861
1-[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-one
CID 71605093

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 67025968) is N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is ZSHDMXAKGBPTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,17,23,26H,8-11,13-14H2,1H3.
What are the key properties of N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 441.50 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 67025968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).