[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate

C22H27NO4S — CID 11891391

IUPAC[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C22H27NO4S/c1-16(2)14-23(15-17-9-11-19(12-10-17)27-28(3,25)26)22(24)21-13-20(21)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyKHGQGOVGJOPJIB-SFTDATJTSA-N
MW401.53 g/mol
LogP3.81
Rot. Bonds8

About [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate

[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 11891391) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
PubChem CID11891391
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C22H27NO4S/c1-16(2)14-23(15-17-9-11-19(12-10-17)27-28(3,25)26)22(24)21-13-20(21)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyKHGQGOVGJOPJIB-SFTDATJTSA-N
XLogP3.81
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 ≤ 53.81
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

[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11903387
[4-[[furan-2-ylmethyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] methanesulfonate
CID 4277765
[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 4070678
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(2-phenylcyclopropanecarbonyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3981011
trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 93114075
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 4048616
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 84563591
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate (CID 11891391) is [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is KHGQGOVGJOPJIB-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-16(2)14-23(15-17-9-11-19(12-10-17)27-28(3,25)26)22(24)21-13-20(21)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 401.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 11891391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).