[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate

C21H30N2O4S2 — CID 42812136

IUPAC[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)c2cccs2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C21H30N2O4S2/c1-6-22(7-2)18-11-10-17(19(13-18)27-29(5,25)26)15-23(14-16(3)4)21(24)20-9-8-12-28-20/h8-13,16H,6-7,14-15H2,1-5H3
InChIKeyHQVKWMIEQRMIBP-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.23
Rot. Bonds10

About [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate

[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42812136) has the molecular formula C21H30N2O4S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42812136
Molecular FormulaC21H30N2O4S2
Molecular Weight438.62 g/mol
Exact Mass438.16
IUPAC Name[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)c2cccs2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C21H30N2O4S2/c1-6-22(7-2)18-11-10-17(19(13-18)27-29(5,25)26)15-23(14-16(3)4)21(24)20-9-8-12-28-20/h8-13,16H,6-7,14-15H2,1-5H3
InChIKeyHQVKWMIEQRMIBP-UHFFFAOYSA-N
XLogP4.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
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

[5-(diethylamino)-2-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273477
butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 83273355
[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273440
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
CID 42812166
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812110
N,N-diethylthiophene-2-carboxamide
CID 962897
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
CID 69259223
CID 69259223
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 42812136) is [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate is CCN(CC)c1ccc(CN(CC(C)C)C(=O)c2cccs2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HQVKWMIEQRMIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S2/c1-6-22(7-2)18-11-10-17(19(13-18)27-29(5,25)26)15-23(14-16(3)4)21(24)20-9-8-12-28-20/h8-13,16H,6-7,14-15H2,1-5H3.
What are the key properties of [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 438.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42812136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).