1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine

C19H23N3O5S — CID 59549070

IUPAC1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine
SMILESCc1ccc(OCc2cc([N+](=O)[O-])ccc2N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H23N3O5S/c1-15-3-6-18(7-4-15)27-14-16-13-17(22(23)24)5-8-19(16)20-9-11-21(12-10-20)28(2,25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXSRWFJHLQPDCNU-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine

1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine (PubChem CID 59549070) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine
PubChem CID59549070
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine
SMILESCc1ccc(OCc2cc([N+](=O)[O-])ccc2N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H23N3O5S/c1-15-3-6-18(7-4-15)27-14-16-13-17(22(23)24)5-8-19(16)20-9-11-21(12-10-20)28(2,25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXSRWFJHLQPDCNU-UHFFFAOYSA-N
XLogP2.56
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 59549060
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(phenoxymethyl)phenyl]acetamide
CID 143824841
methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 158867903
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992233
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-(2,4-dimethylphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]morpholine
CID 133341079

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine (CID 59549070) is 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine is Cc1ccc(OCc2cc([N+](=O)[O-])ccc2N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine?
The InChIKey is XSRWFJHLQPDCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-15-3-6-18(7-4-15)27-14-16-13-17(22(23)24)5-8-19(16)20-9-11-21(12-10-20)28(2,25)26/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine?
1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine has a molecular weight of 405.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 59549070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).