[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate

C24H33NO4S — CID 4245616

IUPAC[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C24H33NO4S/c1-5-6-7-8-9-20-10-14-22(15-11-20)24(26)25(19(2)3)18-21-12-16-23(17-13-21)29-30(4,27)28/h10-17,19H,5-9,18H2,1-4H3
InChIKeyJWLQCAVPGZEUAF-UHFFFAOYSA-N
MW431.60 g/mol
LogP5.20
Rot. Bonds11

About [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate

[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (PubChem CID 4245616) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
PubChem CID4245616
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C24H33NO4S/c1-5-6-7-8-9-20-10-14-22(15-11-20)24(26)25(19(2)3)18-21-12-16-23(17-13-21)29-30(4,27)28/h10-17,19H,5-9,18H2,1-4H3
InChIKeyJWLQCAVPGZEUAF-UHFFFAOYSA-N
XLogP5.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 3421551
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
(4-nonylphenyl) hydrogen sulfate
CID 18186063

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (CID 4245616) is [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is CCCCCCc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C(C)C)cc1.
What is the InChIKey of [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The InChIKey is JWLQCAVPGZEUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-5-6-7-8-9-20-10-14-22(15-11-20)24(26)25(19(2)3)18-21-12-16-23(17-13-21)29-30(4,27)28/h10-17,19H,5-9,18H2,1-4H3.
What are the key properties of [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate has a molecular weight of 431.60 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4245616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).