[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate

C21H29NO5S2 — CID 92913416

IUPAC[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29NO5S2/c1-7-18(5)22(14-19-8-10-20(11-9-19)27-28(6,23)24)29(25,26)21-16(3)12-15(2)13-17(21)4/h8-13,18H,7,14H2,1-6H3/t18-/m0/s1
InChIKeyWBHMDQHEXBGRDR-SFHVURJKSA-N
MW439.60 g/mol
LogP3.94
Rot. Bonds8

About [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate

[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate (PubChem CID 92913416) has the molecular formula C21H29NO5S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
PubChem CID92913416
Molecular FormulaC21H29NO5S2
Molecular Weight439.60 g/mol
Exact Mass439.15
IUPAC Name[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29NO5S2/c1-7-18(5)22(14-19-8-10-20(11-9-19)27-28(6,23)24)29(25,26)21-16(3)12-15(2)13-17(21)4/h8-13,18H,7,14H2,1-6H3/t18-/m0/s1
InChIKeyWBHMDQHEXBGRDR-SFHVURJKSA-N
XLogP3.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.94
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-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7262618
[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 42776979
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
N-(3-chloropropyl)-2,4,6-trimethyl-N-propan-2-ylbenzenesulfonamide
CID 10381159
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 101015317
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate (CID 92913416) is [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate is CC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The InChIKey is WBHMDQHEXBGRDR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29NO5S2/c1-7-18(5)22(14-19-8-10-20(11-9-19)27-28(6,23)24)29(25,26)21-16(3)12-15(2)13-17(21)4/h8-13,18H,7,14H2,1-6H3/t18-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate has a molecular weight of 439.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 92913416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).