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

C28H42N4O5S — CID 46135780

IUPAC[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H42N4O5S/c1-9-20(4)32(27(34)30-28(6,7)8)19-22-12-15-24(31(10-2)11-3)18-26(22)37-38(35,36)25-16-13-23(14-17-25)29-21(5)33/h12-18,20H,9-11,19H2,1-8H3,(H,29,33)(H,30,34)
InChIKeyOCPHZHBKYNXKPR-UHFFFAOYSA-N
MW546.73 g/mol
LogP5.37
Rot. Bonds11

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

[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135780) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
PubChem CID46135780
Molecular FormulaC28H42N4O5S
Molecular Weight546.73 g/mol
Exact Mass546.29
IUPAC Name[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H42N4O5S/c1-9-20(4)32(27(34)30-28(6,7)8)19-22-12-15-24(31(10-2)11-3)18-26(22)37-38(35,36)25-16-13-23(14-17-25)29-21(5)33/h12-18,20H,9-11,19H2,1-8H3,(H,29,33)(H,30,34)
InChIKeyOCPHZHBKYNXKPR-UHFFFAOYSA-N
XLogP5.37
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 55.37
H-Bond Donors ≤ 52
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] 4-acetamidobenzenesulfonate
CID 46135758
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[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
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate (CID 46135780) is [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[butan-2-yl(tert-butylcarbamoyl)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)NC(C)(C)C.
What is the InChIKey of [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is OCPHZHBKYNXKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-9-20(4)32(27(34)30-28(6,7)8)19-22-12-15-24(31(10-2)11-3)18-26(22)37-38(35,36)25-16-13-23(14-17-25)29-21(5)33/h12-18,20H,9-11,19H2,1-8H3,(H,29,33)(H,30,34).
What are the key properties of [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate?
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 546.73 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).