[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate

C22H27NO4S — CID 11903490

IUPAC[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C(C)C)c1
InChIInChI=1S/C22H27NO4S/c1-4-28(25,26)27-19-12-8-9-17(13-19)15-23(16(2)3)22(24)21-14-20(21)18-10-6-5-7-11-18/h5-13,16,20-21H,4,14-15H2,1-3H3/t20-,21+/m0/s1
InChIKeyCOCPLEKHQDMQIA-LEWJYISDSA-N
MW401.53 g/mol
LogP3.96
Rot. Bonds8

About [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate

[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate (PubChem CID 11903490) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate
PubChem CID11903490
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C(C)C)c1
InChIInChI=1S/C22H27NO4S/c1-4-28(25,26)27-19-12-8-9-17(13-19)15-23(16(2)3)22(24)21-14-20(21)18-10-6-5-7-11-18/h5-13,16,20-21H,4,14-15H2,1-3H3/t20-,21+/m0/s1
InChIKeyCOCPLEKHQDMQIA-LEWJYISDSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.96
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

N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 84563591
[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 4061044
[4-[[(2-phenylcyclopropanecarbonyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3981011
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 4070678
cis-(1S,2R)-2-[benzyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320338
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251

Frequently Asked Questions

What is the IUPAC name of [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate (CID 11903490) is [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C(C)C)c1.
What is the InChIKey of [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
The InChIKey is COCPLEKHQDMQIA-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-28(25,26)27-19-12-8-9-17(13-19)15-23(16(2)3)22(24)21-14-20(21)18-10-6-5-7-11-18/h5-13,16,20-21H,4,14-15H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate?
[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate has a molecular weight of 401.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 11903490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).