[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate

C19H22ClFN2O4S — CID 4048694

IUPAC[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)Nc2ccc(F)c(Cl)c2)C(C)C)c1
InChIInChI=1S/C19H22ClFN2O4S/c1-4-28(25,26)27-16-7-5-6-14(10-16)12-23(13(2)3)19(24)22-15-8-9-18(21)17(20)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyCBABNKLSYSIGCI-UHFFFAOYSA-N
MW428.91 g/mol
LogP4.65
Rot. Bonds7

About [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate

[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate (PubChem CID 4048694) has the molecular formula C19H22ClFN2O4S and a molecular weight of 428.91 g/mol. Its IUPAC name is [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
PubChem CID4048694
Molecular FormulaC19H22ClFN2O4S
Molecular Weight428.91 g/mol
Exact Mass428.10
IUPAC Name[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)Nc2ccc(F)c(Cl)c2)C(C)C)c1
InChIInChI=1S/C19H22ClFN2O4S/c1-4-28(25,26)27-16-7-5-6-14(10-16)12-23(13(2)3)19(24)22-15-8-9-18(21)17(20)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyCBABNKLSYSIGCI-UHFFFAOYSA-N
XLogP4.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 54.65
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

[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466
[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5203923
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4615517
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
1-[(3,4-dichlorophenyl)methyl]-3-[3-(difluoromethyl)phenyl]-1-propan-2-ylurea
CID 56527717
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate (CID 4048694) is [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(C(=O)Nc2ccc(F)c(Cl)c2)C(C)C)c1.
What is the InChIKey of [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The InChIKey is CBABNKLSYSIGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4S/c1-4-28(25,26)27-16-7-5-6-14(10-16)12-23(13(2)3)19(24)22-15-8-9-18(21)17(20)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24).
What are the key properties of [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate has a molecular weight of 428.91 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4048694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).