[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate

C17H19NO4S — CID 102239309

IUPAC[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate
SMILESCNc1ccc(C(C)C)cc(OS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C17H19NO4S/c1-12(2)13-9-10-15(18-3)17(19)16(11-13)22-23(20,21)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,18,19)
InChIKeyOOTCERZEXZWEPG-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.98
Rot. Bonds5

About [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate

[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate (PubChem CID 102239309) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate.

Molecular Properties

Compound Name[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate
PubChem CID102239309
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate
SMILESCNc1ccc(C(C)C)cc(OS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C17H19NO4S/c1-12(2)13-9-10-15(18-3)17(19)16(11-13)22-23(20,21)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,18,19)
InChIKeyOOTCERZEXZWEPG-UHFFFAOYSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
[6-(dimethylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] 4-methylbenzenesulfonate
CID 102370795
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
2-(methylamino)-5-propan-2-ylbenzoic acid
CID 130893256
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186
(2-chlorophenyl) benzenesulfonate
CID 21122233
N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline
CID 139257370
2-(methylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 102239123
2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 87149252
[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
CID 23034183
(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate
CID 5076051
2-(methylamino)-5-propan-2-ylbenzenethiol
CID 1482375

Frequently Asked Questions

What is the IUPAC name of [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate?
The IUPAC name of [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate (CID 102239309) is [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate.
What is the SMILES notation for [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate?
The canonical SMILES for [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate is CNc1ccc(C(C)C)cc(OS(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate?
The InChIKey is OOTCERZEXZWEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12(2)13-9-10-15(18-3)17(19)16(11-13)22-23(20,21)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,18,19).
What are the key properties of [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate?
[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate has a molecular weight of 333.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate is sourced from PubChem (CID 102239309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).