[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C22H27NO5S — CID 71956830

IUPAC[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)C(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)22(24)23(14-17-8-9-17)15-18-6-4-5-7-21(18)28-29(25,26)20-12-10-19(27-3)11-13-20/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3
InChIKeyBCIFOTVAQSOQIE-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.86
Rot. Bonds9

About [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 71956830) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID71956830
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)C(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)22(24)23(14-17-8-9-17)15-18-6-4-5-7-21(18)28-29(25,26)20-12-10-19(27-3)11-13-20/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3
InChIKeyBCIFOTVAQSOQIE-UHFFFAOYSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.86
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

[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135303
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 71959743
[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 71955705
[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956890
[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate
CID 23257255
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93301803
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
CID 24719176
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135668

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 71956830) is [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)C(C)C)cc1.
What is the InChIKey of [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is BCIFOTVAQSOQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16(2)22(24)23(14-17-8-9-17)15-18-6-4-5-7-21(18)28-29(25,26)20-12-10-19(27-3)11-13-20/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3.
What are the key properties of [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 417.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 71956830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).