[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate

C28H39N3O5S — CID 46135758

IUPAC[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)C1CCC1
InChIInChI=1S/C28H39N3O5S/c1-6-20(4)31(28(33)22-10-9-11-22)19-23-12-15-25(30(7-2)8-3)18-27(23)36-37(34,35)26-16-13-24(14-17-26)29-21(5)32/h12-18,20,22H,6-11,19H2,1-5H3,(H,29,32)
InChIKeyITMZMQISIFKDIV-UHFFFAOYSA-N
MW529.70 g/mol
LogP5.19
Rot. Bonds12

About [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate

[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135758) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
PubChem CID46135758
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)C1CCC1
InChIInChI=1S/C28H39N3O5S/c1-6-20(4)31(28(33)22-10-9-11-22)19-23-12-15-25(30(7-2)8-3)18-27(23)36-37(34,35)26-16-13-24(14-17-26)29-21(5)32/h12-18,20,22H,6-11,19H2,1-5H3,(H,29,32)
InChIKeyITMZMQISIFKDIV-UHFFFAOYSA-N
XLogP5.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
CID 42812166
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate (CID 46135758) is [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate is CCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)C1CCC1.
What is the InChIKey of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is ITMZMQISIFKDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-6-20(4)31(28(33)22-10-9-11-22)19-23-12-15-25(30(7-2)8-3)18-27(23)36-37(34,35)26-16-13-24(14-17-26)29-21(5)32/h12-18,20,22H,6-11,19H2,1-5H3,(H,29,32).
What are the key properties of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 529.70 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).