[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

C18H22ClNO5S — CID 42812115

IUPAC[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(Cl)cc1CN(CC(C)C)C(=O)c1ccco1
InChIInChI=1S/C18H22ClNO5S/c1-4-26(22,23)25-16-8-7-15(19)10-14(16)12-20(11-13(2)3)18(21)17-6-5-9-24-17/h5-10,13H,4,11-12H2,1-3H3
InChIKeyBXOFZKAXIUHKIS-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.96
Rot. Bonds8

About [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42812115) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42812115
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(Cl)cc1CN(CC(C)C)C(=O)c1ccco1
InChIInChI=1S/C18H22ClNO5S/c1-4-26(22,23)25-16-8-7-15(19)10-14(16)12-20(11-13(2)3)18(21)17-6-5-9-24-17/h5-10,13H,4,11-12H2,1-3H3
InChIKeyBXOFZKAXIUHKIS-UHFFFAOYSA-N
XLogP3.96
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
N-(1,3-benzodioxol-4-ylmethyl)-N-(2-methylpropyl)furan-2-carboxamide
CID 24715098
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)furan-2-carboxamide
CID 62734384
N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]furan-2-carboxamide
CID 42725509
[4-chloro-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135765
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
CID 60779427
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135768

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (CID 42812115) is [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(Cl)cc1CN(CC(C)C)C(=O)c1ccco1.
What is the InChIKey of [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is BXOFZKAXIUHKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-4-26(22,23)25-16-8-7-15(19)10-14(16)12-20(11-13(2)3)18(21)17-6-5-9-24-17/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 399.90 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42812115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).