[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C24H31NO5S — CID 71956821

IUPAC[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C24H31NO5S/c1-24(2,3)15-23(26)25(16-18-9-10-18)17-19-7-5-6-8-22(19)30-31(27,28)21-13-11-20(29-4)12-14-21/h5-8,11-14,18H,9-10,15-17H2,1-4H3
InChIKeyAVRKCXVEKUBGME-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.64
Rot. Bonds9

About [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 71956821) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID71956821
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C24H31NO5S/c1-24(2,3)15-23(26)25(16-18-9-10-18)17-19-7-5-6-8-22(19)30-31(27,28)21-13-11-20(29-4)12-14-21/h5-8,11-14,18H,9-10,15-17H2,1-4H3
InChIKeyAVRKCXVEKUBGME-UHFFFAOYSA-N
XLogP4.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.64
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(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956830
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301795
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 71955705
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956890
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135303
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 71956821) is [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)CC(C)(C)C)cc1.
What is the InChIKey of [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is AVRKCXVEKUBGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-24(2,3)15-23(26)25(16-18-9-10-18)17-19-7-5-6-8-22(19)30-31(27,28)21-13-11-20(29-4)12-14-21/h5-8,11-14,18H,9-10,15-17H2,1-4H3.
What are the key properties of [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 445.58 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 71956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).