[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate

C23H31N3O7S2 — CID 71955012

IUPAC[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)cc1)CC1CCCO1
InChIInChI=1S/C23H31N3O7S2/c1-4-24-23(27)26(17-20-8-7-15-32-20)16-18-11-13-19(14-12-18)33-35(30,31)22-10-6-5-9-21(22)34(28,29)25(2)3/h5-6,9-14,20H,4,7-8,15-17H2,1-3H3,(H,24,27)
InChIKeyHIBGJLSMTDEQIG-UHFFFAOYSA-N
MW525.65 g/mol
LogP2.42
Rot. Bonds10

About [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate

[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate (PubChem CID 71955012) has the molecular formula C23H31N3O7S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate
PubChem CID71955012
Molecular FormulaC23H31N3O7S2
Molecular Weight525.65 g/mol
Exact Mass525.16
IUPAC Name[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)cc1)CC1CCCO1
InChIInChI=1S/C23H31N3O7S2/c1-4-24-23(27)26(17-20-8-7-15-32-20)16-18-11-13-19(14-12-18)33-35(30,31)22-10-6-5-9-21(22)34(28,29)25(2)3/h5-6,9-14,20H,4,7-8,15-17H2,1-3H3,(H,24,27)
InChIKeyHIBGJLSMTDEQIG-UHFFFAOYSA-N
XLogP2.42
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955232
butyl 2-[4-[[furan-2-carbonyl(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955248
butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate
CID 98417909
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377

Frequently Asked Questions

What is the IUPAC name of [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate?
The IUPAC name of [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate (CID 71955012) is [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate.
What is the SMILES notation for [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate?
The canonical SMILES for [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate is CCNC(=O)N(Cc1ccc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)cc1)CC1CCCO1.
What is the InChIKey of [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate?
The InChIKey is HIBGJLSMTDEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S2/c1-4-24-23(27)26(17-20-8-7-15-32-20)16-18-11-13-19(14-12-18)33-35(30,31)22-10-6-5-9-21(22)34(28,29)25(2)3/h5-6,9-14,20H,4,7-8,15-17H2,1-3H3,(H,24,27).
What are the key properties of [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate?
[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate has a molecular weight of 525.65 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 71955012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).