[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate

C21H26N2O5S — CID 7287996

IUPAC[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
SMILESCc1cccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H26N2O5S/c1-16-5-3-6-18(13-16)22-21(24)23(15-20-7-4-12-27-20)14-17-8-10-19(11-9-17)28-29(2,25)26/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,22,24)/t20-/m0/s1
InChIKeyLZRZXIYSDQBKIZ-FQEVSTJZSA-N
MW418.52 g/mol
LogP3.55
Rot. Bonds7

About [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate

[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7287996) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7287996
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
SMILESCc1cccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H26N2O5S/c1-16-5-3-6-18(13-16)22-21(24)23(15-20-7-4-12-27-20)14-17-8-10-19(11-9-17)28-29(2,25)26/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,22,24)/t20-/m0/s1
InChIKeyLZRZXIYSDQBKIZ-FQEVSTJZSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3340950
3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528963
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377
N-(3-methylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149674
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate (CID 7287996) is [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate is Cc1cccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@@H]2CCCO2)c1.
What is the InChIKey of [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is LZRZXIYSDQBKIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-16-5-3-6-18(13-16)22-21(24)23(15-20-7-4-12-27-20)14-17-8-10-19(11-9-17)28-29(2,25)26/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,22,24)/t20-/m0/s1.
What are the key properties of [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 418.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7287996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).