[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C20H25FN2O4S — CID 7495451

IUPAC[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H25FN2O4S/c1-4-15(3)23(20(24)22-18-8-6-7-17(21)13-18)14-16-9-11-19(12-10-16)27-28(25,26)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyWRCRMFQOWDISDP-HNNXBMFYSA-N
MW408.50 g/mol
LogP4.39
Rot. Bonds8

About [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 7495451) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID7495451
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H25FN2O4S/c1-4-15(3)23(20(24)22-18-8-6-7-17(21)13-18)14-16-9-11-19(12-10-16)27-28(25,26)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyWRCRMFQOWDISDP-HNNXBMFYSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856
[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 7495451) is [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is WRCRMFQOWDISDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c1-4-15(3)23(20(24)22-18-8-6-7-17(21)13-18)14-16-9-11-19(12-10-16)27-28(25,26)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 408.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7495451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).