[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

C21H28N2O4S — CID 7262618

IUPAC[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H28N2O4S/c1-6-17(4)23(21(24)22-20-12-7-15(2)13-16(20)3)14-18-8-10-19(11-9-18)27-28(5,25)26/h7-13,17H,6,14H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyZFVJMJJXGABDEO-QGZVFWFLSA-N
MW404.53 g/mol
LogP4.47
Rot. Bonds7

About [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7262618) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7262618
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H28N2O4S/c1-6-17(4)23(21(24)22-20-12-7-15(2)13-16(20)3)14-18-8-10-19(11-9-18)27-28(5,25)26/h7-13,17H,6,14H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyZFVJMJJXGABDEO-QGZVFWFLSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4593867
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
2-[butan-2-yl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 61188375
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 42775600
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856
[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 92913416
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 7262618) is [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is CC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is ZFVJMJJXGABDEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-6-17(4)23(21(24)22-20-12-7-15(2)13-16(20)3)14-18-8-10-19(11-9-18)27-28(5,25)26/h7-13,17H,6,14H2,1-5H3,(H,22,24)/t17-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 404.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7262618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).