[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate

C23H25NO4S — CID 42775414

IUPAC[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C23H25NO4S/c1-17(2)15-24(16-18-8-6-11-20(14-18)28-29(3,26)27)23(25)22-13-7-10-19-9-4-5-12-21(19)22/h4-14,17H,15-16H2,1-3H3
InChIKeyPDCYANCTABKDNJ-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.48
Rot. Bonds7

About [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate

[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775414) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775414
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C23H25NO4S/c1-17(2)15-24(16-18-8-6-11-20(14-18)28-29(3,26)27)23(25)22-13-7-10-19-9-4-5-12-21(19)22/h4-14,17H,15-16H2,1-3H3
InChIKeyPDCYANCTABKDNJ-UHFFFAOYSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.48
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

[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 4214395
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 42775414) is [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PDCYANCTABKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-17(2)15-24(16-18-8-6-11-20(14-18)28-29(3,26)27)23(25)22-13-7-10-19-9-4-5-12-21(19)22/h4-14,17H,15-16H2,1-3H3.
What are the key properties of [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate?
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 411.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).