[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate

C26H34Cl2N2O4S — CID 83280793

IUPAC[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C26H34Cl2N2O4S/c1-5-18(4)30(26(31)19-9-8-10-19)17-20-11-12-21(29(6-2)7-3)15-25(20)34-35(32,33)22-13-14-23(27)24(28)16-22/h11-16,18-19H,5-10,17H2,1-4H3
InChIKeyUEULKBWOEPUCAH-UHFFFAOYSA-N
MW541.54 g/mol
LogP6.53
Rot. Bonds11

About [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate

[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 83280793) has the molecular formula C26H34Cl2N2O4S and a molecular weight of 541.54 g/mol. Its IUPAC name is [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID83280793
Molecular FormulaC26H34Cl2N2O4S
Molecular Weight541.54 g/mol
Exact Mass540.16
IUPAC Name[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C26H34Cl2N2O4S/c1-5-18(4)30(26(31)19-9-8-10-19)17-20-11-12-21(29(6-2)7-3)15-25(20)34-35(32,33)22-13-14-23(27)24(28)16-22/h11-16,18-19H,5-10,17H2,1-4H3
InChIKeyUEULKBWOEPUCAH-UHFFFAOYSA-N
XLogP6.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
CID 42812166
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (CID 83280793) is [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is CCC(C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)C1CCC1.
What is the InChIKey of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is UEULKBWOEPUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O4S/c1-5-18(4)30(26(31)19-9-8-10-19)17-20-11-12-21(29(6-2)7-3)15-25(20)34-35(32,33)22-13-14-23(27)24(28)16-22/h11-16,18-19H,5-10,17H2,1-4H3.
What are the key properties of [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 541.54 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83280793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).