[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate

C18H24N2O4S2 — CID 42811499

IUPAC[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1CN(CCN(C)C)C(=O)c1cccs1
InChIInChI=1S/C18H24N2O4S2/c1-4-26(22,23)24-16-9-6-5-8-15(16)14-20(12-11-19(2)3)18(21)17-10-7-13-25-17/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyPYALVBVESHAQFF-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.68
Rot. Bonds9

About [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate

[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42811499) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42811499
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1CN(CCN(C)C)C(=O)c1cccs1
InChIInChI=1S/C18H24N2O4S2/c1-4-26(22,23)24-16-9-6-5-8-15(16)14-20(12-11-19(2)3)18(21)17-10-7-13-25-17/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyPYALVBVESHAQFF-UHFFFAOYSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 46135280
[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42811475
N,N-diethylthiophene-2-carboxamide
CID 962897
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
CID 69259223
CID 69259223
(2-ethylphenyl) ethanesulfonate
CID 141068945
[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 46111020
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
ethyl 3-[benzyl(thiophene-2-carbonyl)amino]propanoate
CID 43910590
N-ethyl-N-hexadecylthiophene-2-carboxamide
CID 91704886
[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111218
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate (CID 42811499) is [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccccc1CN(CCN(C)C)C(=O)c1cccs1.
What is the InChIKey of [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PYALVBVESHAQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-4-26(22,23)24-16-9-6-5-8-15(16)14-20(12-11-19(2)3)18(21)17-10-7-13-25-17/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 396.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42811499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).