[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C27H32FNO4S — CID 5170040

IUPAC[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32FNO4S/c1-18(2)29(26(30)27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-4-3-5-24(13-19)33-34(31,32)25-8-6-23(28)7-9-25/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3
InChIKeyRKLOVPNUDNSCQO-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.55
Rot. Bonds7

About [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5170040) has the molecular formula C27H32FNO4S and a molecular weight of 485.62 g/mol. Its IUPAC name is [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5170040
Molecular FormulaC27H32FNO4S
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32FNO4S/c1-18(2)29(26(30)27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-4-3-5-24(13-19)33-34(31,32)25-8-6-23(28)7-9-25/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3
InChIKeyRKLOVPNUDNSCQO-UHFFFAOYSA-N
XLogP5.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.55
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

[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[cyclohexylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4617878
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[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-[[[(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-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068

Frequently Asked Questions

What is the IUPAC name of [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5170040) is [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is RKLOVPNUDNSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO4S/c1-18(2)29(26(30)27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-4-3-5-24(13-19)33-34(31,32)25-8-6-23(28)7-9-25/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3.
What are the key properties of [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 485.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[adamantane-1-carbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5170040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).