3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate

C24H34N2O4S — CID 170862606

IUPAC3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(CCCN3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C24H34N2O4S/c1-21-6-12-24(13-7-21)31(27,28)30-20-4-19-29-23-10-8-22(9-11-23)5-3-14-26-17-15-25(2)16-18-26/h6-13H,3-5,14-20H2,1-2H3
InChIKeyMRZAMICNQYOGMT-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.35
Rot. Bonds11

About 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate

3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate (PubChem CID 170862606) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
PubChem CID170862606
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(CCCN3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C24H34N2O4S/c1-21-6-12-24(13-7-21)31(27,28)30-20-4-19-29-23-10-8-22(9-11-23)5-3-14-26-17-15-25(2)16-18-26/h6-13H,3-5,14-20H2,1-2H3
InChIKeyMRZAMICNQYOGMT-UHFFFAOYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897
N-hydroxy-N-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]acetamide
CID 23381116
4-methyl-N-(4-methylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]aniline
CID 170864082
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate
CID 10644641
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate (CID 170862606) is 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOc2ccc(CCCN3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate?
The InChIKey is MRZAMICNQYOGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-21-6-12-24(13-7-21)31(27,28)30-20-4-19-29-23-10-8-22(9-11-23)5-3-14-26-17-15-25(2)16-18-26/h6-13H,3-5,14-20H2,1-2H3.
What are the key properties of 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate?
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate has a molecular weight of 446.61 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170862606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).