[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate

C21H27NO4S — CID 3282352

IUPAC[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)c1ccccc1C
InChIInChI=1S/C21H27NO4S/c1-5-17(4)22(21(23)20-10-8-7-9-16(20)3)15-18-11-13-19(14-12-18)26-27(24,25)6-2/h7-14,17H,5-6,15H2,1-4H3
InChIKeyPQWBREOHUTYVPL-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.16
Rot. Bonds8

About [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3282352) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3282352
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)c1ccccc1C
InChIInChI=1S/C21H27NO4S/c1-5-17(4)22(21(23)20-10-8-7-9-16(20)3)15-18-11-13-19(14-12-18)26-27(24,25)6-2/h7-14,17H,5-6,15H2,1-4H3
InChIKeyPQWBREOHUTYVPL-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[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]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
N-benzyl-2-methyl-N-propan-2-ylbenzamide
CID 562391
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate (CID 3282352) is [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)c1ccccc1C.
What is the InChIKey of [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PQWBREOHUTYVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-5-17(4)22(21(23)20-10-8-7-9-16(20)3)15-18-11-13-19(14-12-18)26-27(24,25)6-2/h7-14,17H,5-6,15H2,1-4H3.
What are the key properties of [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 389.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3282352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).