1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine

C21H25F3N2O4S — CID 74223287

IUPAC1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(S(=O)(=O)c3cccc(OC(F)F)c3)ccc2OCCCF)CC1
InChIInChI=1S/C21H25F3N2O4S/c1-25-9-11-26(12-10-25)19-15-18(6-7-20(19)29-13-3-8-22)31(27,28)17-5-2-4-16(14-17)30-21(23)24/h2,4-7,14-15,21H,3,8-13H2,1H3
InChIKeyMYIBBELKQOIJGZ-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.61
Rot. Bonds9

About 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine

1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine (PubChem CID 74223287) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine
PubChem CID74223287
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(S(=O)(=O)c3cccc(OC(F)F)c3)ccc2OCCCF)CC1
InChIInChI=1S/C21H25F3N2O4S/c1-25-9-11-26(12-10-25)19-15-18(6-7-20(19)29-13-3-8-22)31(27,28)17-5-2-4-16(14-17)30-21(23)24/h2,4-7,14-15,21H,3,8-13H2,1H3
InChIKeyMYIBBELKQOIJGZ-UHFFFAOYSA-N
XLogP3.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine
CID 74223233
N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 66745265
1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid
CID 130404336
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654804
1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene
CID 159310106
N-(2-chloro-4-methoxy-5-piperazin-1-ylphenyl)-3-(difluoromethoxy)benzenesulfonamide
CID 67135896
2-chloro-1-[3-[3-(difluoromethoxy)phenyl]sulfonylphenyl]-4-methylpiperidine
CID 151489897
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
CID 141402553
5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 52913219
N-[2-(difluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654456
2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
CID 70956003

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine (CID 74223287) is 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine is CN1CCN(c2cc(S(=O)(=O)c3cccc(OC(F)F)c3)ccc2OCCCF)CC1.
What is the InChIKey of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine?
The InChIKey is MYIBBELKQOIJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c1-25-9-11-26(12-10-25)19-15-18(6-7-20(19)29-13-3-8-22)31(27,28)17-5-2-4-16(14-17)30-21(23)24/h2,4-7,14-15,21H,3,8-13H2,1H3.
What are the key properties of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine?
1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine has a molecular weight of 458.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine is sourced from PubChem (CID 74223287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).