[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate

C19H22ClNO4S — CID 4264061

IUPAC[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H22ClNO4S/c1-3-4-13-21(19(22)17-7-5-6-8-18(17)20)14-15-9-11-16(12-10-15)25-26(2,23)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeyITSJTHPQGCYOJJ-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.12
Rot. Bonds8

About [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4264061) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4264061
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H22ClNO4S/c1-3-4-13-21(19(22)17-7-5-6-8-18(17)20)14-15-9-11-16(12-10-15)25-26(2,23)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeyITSJTHPQGCYOJJ-UHFFFAOYSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.12
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-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4283471
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 4264061) is [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccccc1Cl.
What is the InChIKey of [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is ITSJTHPQGCYOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-3-4-13-21(19(22)17-7-5-6-8-18(17)20)14-15-9-11-16(12-10-15)25-26(2,23)24/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 395.91 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4264061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).