[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate

C21H28N2O7S — CID 3931650

IUPAC[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(NC(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)C(C)C)cc(OC)c1
InChIInChI=1S/C21H28N2O7S/c1-14(2)23(21(24)22-16-10-17(27-3)12-18(11-16)28-4)13-15-7-8-19(29-5)20(9-15)30-31(6,25)26/h7-12,14H,13H2,1-6H3,(H,22,24)
InChIKeyHBSUKTMKCLMWCB-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.49
Rot. Bonds9

About [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 3931650) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID3931650
Molecular FormulaC21H28N2O7S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(NC(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)C(C)C)cc(OC)c1
InChIInChI=1S/C21H28N2O7S/c1-14(2)23(21(24)22-16-10-17(27-3)12-18(11-16)28-4)13-15-7-8-19(29-5)20(9-15)30-31(6,25)26/h7-12,14H,13H2,1-6H3,(H,22,24)
InChIKeyHBSUKTMKCLMWCB-UHFFFAOYSA-N
XLogP3.49
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3531057
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4072511
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4615518

Frequently Asked Questions

What is the IUPAC name of [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate (CID 3931650) is [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate is COc1cc(NC(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)C(C)C)cc(OC)c1.
What is the InChIKey of [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is HBSUKTMKCLMWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-14(2)23(21(24)22-16-10-17(27-3)12-18(11-16)28-4)13-15-7-8-19(29-5)20(9-15)30-31(6,25)26/h7-12,14H,13H2,1-6H3,(H,22,24).
What are the key properties of [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 452.53 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 3931650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).