[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate

C24H31NO5S — CID 4070678

IUPAC[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CN(CC(C)C)C(=O)C2CC2c2ccccc2)ccc1OC
InChIInChI=1S/C24H31NO5S/c1-5-31(27,28)30-23-13-18(11-12-22(23)29-4)16-25(15-17(2)3)24(26)21-14-20(21)19-9-7-6-8-10-19/h6-13,17,20-21H,5,14-16H2,1-4H3
InChIKeyWHSWSVXWJDCHJQ-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.21
Rot. Bonds10

About [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate

[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4070678) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4070678
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CN(CC(C)C)C(=O)C2CC2c2ccccc2)ccc1OC
InChIInChI=1S/C24H31NO5S/c1-5-31(27,28)30-23-13-18(11-12-22(23)29-4)16-25(15-17(2)3)24(26)21-14-20(21)19-9-7-6-8-10-19/h6-13,17,20-21H,5,14-16H2,1-4H3
InChIKeyWHSWSVXWJDCHJQ-UHFFFAOYSA-N
XLogP4.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11891391
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 11903490
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylcyclopropane-1-carboxamide
CID 51292234
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4072511
2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-(2-methylpropyl)amino]acetic acid
CID 119193022
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 4102351
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 71954855
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
1-N-benzyl-2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109136757

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate (CID 4070678) is [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cc(CN(CC(C)C)C(=O)C2CC2c2ccccc2)ccc1OC.
What is the InChIKey of [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is WHSWSVXWJDCHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-5-31(27,28)30-23-13-18(11-12-22(23)29-4)16-25(15-17(2)3)24(26)21-14-20(21)19-9-7-6-8-10-19/h6-13,17,20-21H,5,14-16H2,1-4H3.
What are the key properties of [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 445.58 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4070678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).