[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C22H20FNO4S2 — CID 71955473

IUPAC[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1cccs1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1
InChIInChI=1S/C22H20FNO4S2/c23-18-8-10-20(11-9-18)30(26,27)28-19-4-1-3-17(13-19)15-24(14-16-6-7-16)22(25)21-5-2-12-29-21/h1-5,8-13,16H,6-7,14-15H2
InChIKeyKYEVMAOHJOEFJQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.71
Rot. Bonds8

About [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 71955473) has the molecular formula C22H20FNO4S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID71955473
Molecular FormulaC22H20FNO4S2
Molecular Weight445.54 g/mol
Exact Mass445.08
IUPAC Name[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1cccs1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1
InChIInChI=1S/C22H20FNO4S2/c23-18-8-10-20(11-9-18)30(26,27)28-19-4-1-3-17(13-19)15-24(14-16-6-7-16)22(25)21-5-2-12-29-21/h1-5,8-13,16H,6-7,14-15H2
InChIKeyKYEVMAOHJOEFJQ-UHFFFAOYSA-N
XLogP4.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.71
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-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301765
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 71955473) is [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1cccs1)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1.
What is the InChIKey of [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is KYEVMAOHJOEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S2/c23-18-8-10-20(11-9-18)30(26,27)28-19-4-1-3-17(13-19)15-24(14-16-6-7-16)22(25)21-5-2-12-29-21/h1-5,8-13,16H,6-7,14-15H2.
What are the key properties of [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 445.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 71955473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).