[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

C22H30N2O5S — CID 3624258

IUPAC[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)Nc2ccc(C(C)C)cc2)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C22H30N2O5S/c1-15(2)18-8-10-19(11-9-18)23-22(25)24(16(3)4)14-17-7-12-20(28-5)21(13-17)29-30(6,26)27/h7-13,15-16H,14H2,1-6H3,(H,23,25)
InChIKeyXUYZVUHNYPTGDF-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.60
Rot. Bonds8

About [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 3624258) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID3624258
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)Nc2ccc(C(C)C)cc2)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C22H30N2O5S/c1-15(2)18-8-10-19(11-9-18)23-22(25)24(16(3)4)14-17-7-12-20(28-5)21(13-17)29-30(6,26)27/h7-13,15-16H,14H2,1-6H3,(H,23,25)
InChIKeyXUYZVUHNYPTGDF-UHFFFAOYSA-N
XLogP4.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3531057
[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4275101
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4072511
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 3624258) is [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is COc1ccc(CN(C(=O)Nc2ccc(C(C)C)cc2)C(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is XUYZVUHNYPTGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-15(2)18-8-10-19(11-9-18)23-22(25)24(16(3)4)14-17-7-12-20(28-5)21(13-17)29-30(6,26)27/h7-13,15-16H,14H2,1-6H3,(H,23,25).
What are the key properties of [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 434.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3624258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).