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

C22H20ClNO4S — CID 3909217

IUPAC[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClNO4S/c1-29(26,27)28-19-13-11-18(12-14-19)16-24(15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)23/h2-14H,15-16H2,1H3
InChIKeyAPXCLSUEKYDTMT-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.52
Rot. Bonds7

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

[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3909217) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3909217
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Name[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClNO4S/c1-29(26,27)28-19-13-11-18(12-14-19)16-24(15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)23/h2-14H,15-16H2,1H3
InChIKeyAPXCLSUEKYDTMT-UHFFFAOYSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.52
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-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 4214395
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3563140
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 3909217) is [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is APXCLSUEKYDTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c1-29(26,27)28-19-13-11-18(12-14-19)16-24(15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)23/h2-14H,15-16H2,1H3.
What are the key properties of [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 429.93 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3909217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).