[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate

C23H32N2O7S — CID 4615518

IUPAC[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)CC)c1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C23H32N2O7S/c1-7-16(3)25(23(26)24-19-11-10-18(29-4)14-21(19)31-6)15-17-9-12-20(30-5)22(13-17)32-33(27,28)8-2/h9-14,16H,7-8,15H2,1-6H3,(H,24,26)
InChIKeyWZAUGQWHTVHALM-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.27
Rot. Bonds11

About [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate

[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate (PubChem CID 4615518) has the molecular formula C23H32N2O7S and a molecular weight of 480.58 g/mol. Its IUPAC name is [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
PubChem CID4615518
Molecular FormulaC23H32N2O7S
Molecular Weight480.58 g/mol
Exact Mass480.19
IUPAC Name[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)CC)c1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C23H32N2O7S/c1-7-16(3)25(23(26)24-19-11-10-18(29-4)14-21(19)31-6)15-17-9-12-20(30-5)22(13-17)32-33(27,28)8-2/h9-14,16H,7-8,15H2,1-6H3,(H,24,26)
InChIKeyWZAUGQWHTVHALM-UHFFFAOYSA-N
XLogP4.27
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.27
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

[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4072511
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110705
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704
[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7262618

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The IUPAC name of [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate (CID 4615518) is [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate.
What is the SMILES notation for [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The canonical SMILES for [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)CC)c1)C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The InChIKey is WZAUGQWHTVHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O7S/c1-7-16(3)25(23(26)24-19-11-10-18(29-4)14-21(19)31-6)15-17-9-12-20(30-5)22(13-17)32-33(27,28)8-2/h9-14,16H,7-8,15H2,1-6H3,(H,24,26).
What are the key properties of [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate?
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate has a molecular weight of 480.58 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate is sourced from PubChem (CID 4615518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).