[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C30H28F3NO5S — CID 98335920

IUPAC[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C30H28F3NO5S/c1-4-20(2)34(29(35)26-14-7-10-22-9-5-6-13-25(22)26)19-21-15-16-27(38-3)28(17-21)39-40(36,37)24-12-8-11-23(18-24)30(31,32)33/h5-18,20H,4,19H2,1-3H3/t20-/m0/s1
InChIKeyJAVCUFCFSJKSNI-FQEVSTJZSA-N
MW571.62 g/mol
LogP7.08
Rot. Bonds9

About [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 98335920) has the molecular formula C30H28F3NO5S and a molecular weight of 571.62 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID98335920
Molecular FormulaC30H28F3NO5S
Molecular Weight571.62 g/mol
Exact Mass571.16
IUPAC Name[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C30H28F3NO5S/c1-4-20(2)34(29(35)26-14-7-10-22-9-5-6-13-25(22)26)19-21-15-16-27(38-3)28(17-21)39-40(36,37)24-12-8-11-23(18-24)30(31,32)33/h5-18,20H,4,19H2,1-3H3/t20-/m0/s1
InChIKeyJAVCUFCFSJKSNI-FQEVSTJZSA-N
XLogP7.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 57.08
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

[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 93110722
[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4606438
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 98335920) is [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is CC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is JAVCUFCFSJKSNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H28F3NO5S/c1-4-20(2)34(29(35)26-14-7-10-22-9-5-6-13-25(22)26)19-21-15-16-27(38-3)28(17-21)39-40(36,37)24-12-8-11-23(18-24)30(31,32)33/h5-18,20H,4,19H2,1-3H3/t20-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 571.62 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 98335920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).