[1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate

C20H25NO5S2 — CID 154413890

IUPAC[1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N2CCCC(OS(=O)(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16-9-11-19(12-10-16)27(22,23)21-14-5-7-18(13-15-21)26-28(24,25)20-8-4-3-6-17(20)2/h3-4,6,8-12,18H,5,7,13-15H2,1-2H3
InChIKeyBFJVEIXWBLWMFZ-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.25
Rot. Bonds5

About [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate

[1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate (PubChem CID 154413890) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate
PubChem CID154413890
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name[1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N2CCCC(OS(=O)(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16-9-11-19(12-10-16)27(22,23)21-14-5-7-18(13-15-21)26-28(24,25)20-8-4-3-6-17(20)2/h3-4,6,8-12,18H,5,7,13-15H2,1-2H3
InChIKeyBFJVEIXWBLWMFZ-UHFFFAOYSA-N
XLogP3.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.25
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

1-(4-Tert-butylphenylsulfonyl)-4-methoxyazepane
CID 25192606
1-Methyl-4-piperidinyl 4-methylbenzenesulfonate 4-methylbenzenesulfonate
CID 287332
[(E)-4-[1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepin-4-yl]but-3-enyl] 4-methylbenzenesulfonate
CID 11698582
[1-(4-Methylphenyl)sulfonylpiperidin-4-yl] 4-methylbenzenesulfonate
CID 13607946
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-
CID 44248020
1-(Tert-butylsulfonyl)piperidin-4-yl 4-(trifluoromethyl)benzenesulfonate
CID 86670531
(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane
CID 53362818
[1-(4-Methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate
CID 54671603
[3,5-Dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
CID 134926650
(S)-4-Methyl-N-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-N-[2-[[(4-methylphenyl)sulfonyl]oxy]propyl]benzenesulfonamide
CID 135049764
1-[(4-Fluoro-2-methylphenyl)sulfonyl]azepan-4-ol
CID 128512990
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
CID 100925784

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate?
The IUPAC name of [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate (CID 154413890) is [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate?
The canonical SMILES for [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N2CCCC(OS(=O)(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate?
The InChIKey is BFJVEIXWBLWMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-16-9-11-19(12-10-16)27(22,23)21-14-5-7-18(13-15-21)26-28(24,25)20-8-4-3-6-17(20)2/h3-4,6,8-12,18H,5,7,13-15H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate?
[1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate has a molecular weight of 423.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate is sourced from PubChem (CID 154413890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).