[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C22H22FNO4S2 — CID 92519056

IUPAC[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccs1
InChIInChI=1S/C22H22FNO4S2/c1-3-16(2)24(22(25)21-8-5-13-29-21)15-17-6-4-7-19(14-17)28-30(26,27)20-11-9-18(23)10-12-20/h4-14,16H,3,15H2,1-2H3/t16-/m1/s1
InChIKeyKEBRLCIPNLKHEW-MRXNPFEDSA-N
MW447.55 g/mol
LogP5.10
Rot. Bonds8

About [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 92519056) has the molecular formula C22H22FNO4S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID92519056
Molecular FormulaC22H22FNO4S2
Molecular Weight447.55 g/mol
Exact Mass447.10
IUPAC Name[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccs1
InChIInChI=1S/C22H22FNO4S2/c1-3-16(2)24(22(25)21-8-5-13-29-21)15-17-6-4-7-19(14-17)28-30(26,27)20-11-9-18(23)10-12-20/h4-14,16H,3,15H2,1-2H3/t16-/m1/s1
InChIKeyKEBRLCIPNLKHEW-MRXNPFEDSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.10
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

[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 92519056) is [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccs1.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is KEBRLCIPNLKHEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FNO4S2/c1-3-16(2)24(22(25)21-8-5-13-29-21)15-17-6-4-7-19(14-17)28-30(26,27)20-11-9-18(23)10-12-20/h4-14,16H,3,15H2,1-2H3/t16-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 447.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 92519056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).