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

C24H30N2O5S — CID 46135288

IUPAC[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)C1CCC1
InChIInChI=1S/C24H30N2O5S/c1-4-17(2)26(24(28)19-9-7-10-19)16-20-8-5-6-11-23(20)31-32(29,30)22-14-12-21(13-15-22)25-18(3)27/h5-6,8,11-15,17,19H,4,7,9-10,16H2,1-3H3,(H,25,27)
InChIKeyQQFXKPYEHWYBGM-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.34
Rot. Bonds9

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

[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135288) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID46135288
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)C1CCC1
InChIInChI=1S/C24H30N2O5S/c1-4-17(2)26(24(28)19-9-7-10-19)16-20-8-5-6-11-23(20)31-32(29,30)22-14-12-21(13-15-22)25-18(3)27/h5-6,8,11-15,17,19H,4,7,9-10,16H2,1-3H3,(H,25,27)
InChIKeyQQFXKPYEHWYBGM-UHFFFAOYSA-N
XLogP4.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.34
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

[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135758
[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-[[[(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-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956617
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[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
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 46135288) is [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)C1CCC1.
What is the InChIKey of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is QQFXKPYEHWYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-4-17(2)26(24(28)19-9-7-10-19)16-20-8-5-6-11-23(20)31-32(29,30)22-14-12-21(13-15-22)25-18(3)27/h5-6,8,11-15,17,19H,4,7,9-10,16H2,1-3H3,(H,25,27).
What are the key properties of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 458.58 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).