[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate

C19H25NO5S — CID 42811468

IUPAC[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1ccco1
InChIInChI=1S/C19H25NO5S/c1-5-15(4)20(19(21)18-7-6-12-24-18)13-16-8-10-17(11-9-16)25-26(22,23)14(2)3/h6-12,14-15H,5,13H2,1-4H3
InChIKeyAIWKEUKJSQISBN-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.84
Rot. Bonds8

About [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate

[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate (PubChem CID 42811468) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate
PubChem CID42811468
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1ccco1
InChIInChI=1S/C19H25NO5S/c1-5-15(4)20(19(21)18-7-6-12-24-18)13-16-8-10-17(11-9-16)25-26(22,23)14(2)3/h6-12,14-15H,5,13H2,1-4H3
InChIKeyAIWKEUKJSQISBN-UHFFFAOYSA-N
XLogP3.84
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.84
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-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate
CID 42811467
[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135303
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate?
The IUPAC name of [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate (CID 42811468) is [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate?
The canonical SMILES for [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1ccco1.
What is the InChIKey of [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate?
The InChIKey is AIWKEUKJSQISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-5-15(4)20(19(21)18-7-6-12-24-18)13-16-8-10-17(11-9-16)25-26(22,23)14(2)3/h6-12,14-15H,5,13H2,1-4H3.
What are the key properties of [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate?
[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate has a molecular weight of 379.48 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 42811468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).