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

C20H25NO4S — CID 4046636

IUPAC[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCCc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-5-16-6-10-18(11-7-16)20(22)21(15(2)3)14-17-8-12-19(13-9-17)25-26(4,23)24/h6-13,15H,5,14H2,1-4H3
InChIKeyUVQCYWVPDSIUKV-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.64
Rot. Bonds7

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

[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (PubChem CID 4046636) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
PubChem CID4046636
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCCc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-5-16-6-10-18(11-7-16)20(22)21(15(2)3)14-17-8-12-19(13-9-17)25-26(4,23)24/h6-13,15H,5,14H2,1-4H3
InChIKeyUVQCYWVPDSIUKV-UHFFFAOYSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 3421551
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (CID 4046636) is [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is CCc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C(C)C)cc1.
What is the InChIKey of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The InChIKey is UVQCYWVPDSIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-5-16-6-10-18(11-7-16)20(22)21(15(2)3)14-17-8-12-19(13-9-17)25-26(4,23)24/h6-13,15H,5,14H2,1-4H3.
What are the key properties of [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate has a molecular weight of 375.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4046636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).