[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C23H24ClN3O6S — CID 71955427

IUPAC[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCCNC(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H24ClN3O6S/c1-3-25-23(29)27(15-20-5-4-12-32-20)14-17-13-18(24)6-11-22(17)33-34(30,31)21-9-7-19(8-10-21)26-16(2)28/h4-13H,3,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyIHNZDBINVMXIEO-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.39
Rot. Bonds9

About [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 71955427) has the molecular formula C23H24ClN3O6S and a molecular weight of 505.98 g/mol. Its IUPAC name is [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID71955427
Molecular FormulaC23H24ClN3O6S
Molecular Weight505.98 g/mol
Exact Mass505.11
IUPAC Name[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCCNC(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H24ClN3O6S/c1-3-25-23(29)27(15-20-5-4-12-32-20)14-17-13-18(24)6-11-22(17)33-34(30,31)21-9-7-19(8-10-21)26-16(2)28/h4-13H,3,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyIHNZDBINVMXIEO-UHFFFAOYSA-N
XLogP4.39
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956890
[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 71955427) is [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CCNC(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is IHNZDBINVMXIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6S/c1-3-25-23(29)27(15-20-5-4-12-32-20)14-17-13-18(24)6-11-22(17)33-34(30,31)21-9-7-19(8-10-21)26-16(2)28/h4-13H,3,14-15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 505.98 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 71955427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).