[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate

C19H21Cl2NO4S — CID 5003339

IUPAC[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2NO4S/c1-4-13(2)22(19(23)17-10-7-15(20)11-18(17)21)12-14-5-8-16(9-6-14)26-27(3,24)25/h5-11,13H,4,12H2,1-3H3
InChIKeyLEDPJXSUYWFRCQ-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.77
Rot. Bonds7

About [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 5003339) has the molecular formula C19H21Cl2NO4S and a molecular weight of 430.35 g/mol. Its IUPAC name is [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID5003339
Molecular FormulaC19H21Cl2NO4S
Molecular Weight430.35 g/mol
Exact Mass429.06
IUPAC Name[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2NO4S/c1-4-13(2)22(19(23)17-10-7-15(20)11-18(17)21)12-14-5-8-16(9-6-14)26-27(3,24)25/h5-11,13H,4,12H2,1-3H3
InChIKeyLEDPJXSUYWFRCQ-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.77
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-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 5003339) is [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate is CCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is LEDPJXSUYWFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4S/c1-4-13(2)22(19(23)17-10-7-15(20)11-18(17)21)12-14-5-8-16(9-6-14)26-27(3,24)25/h5-11,13H,4,12H2,1-3H3.
What are the key properties of [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 430.35 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5003339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).